CID 16133727

Amino-n-[5-[(4-butylphenyl)methoxyamino]-6-[3-(dimethylamino)propylamino]-6-oxo-hexyl]-dichloro-heptahydroxy-hexaoxo-[?]carboxamide

Structural Information

Molecular Formula
C80H83Cl2N11O19
SMILES
CCCCC1=CC=C(C=C1)CONC(CCCCNC(=O)[C@@H]2C3=C(C(=CC(=C3)O)O)C4=C(C=CC(=C4)[C@@H]5C(=O)N[C@@H]([C@@H](C6=CC(=C(C=C6)OC7=CC8=CC(=C7O)OC9=C(C=C(C[C@@H]1C(=O)N[C@@H](C3=CC(=CC(=C3)OC3=C(C=CC(=C3)[C@H](C(=O)N1)N)O)O)C(=O)N[C@H]8C(=O)N5)C=C9)Cl)Cl)O)C(=O)N2)O)C(=O)NCCCN(C)C
InChI
InChI=1S/C80H83Cl2N11O19/c1-4-5-9-39-11-13-40(14-12-39)38-109-92-54(73(101)84-24-8-25-93(2)3)10-6-7-23-85-76(104)69-51-36-48(95)37-58(98)64(51)50-30-43(17-19-56(50)96)66-77(105)91-70(80(108)90-69)71(99)44-18-22-60(53(82)31-44)112-63-34-46-33-62(72(63)100)111-59-21-15-41(26-52(59)81)27-55-74(102)87-67(78(106)89-68(46)79(107)88-66)45-28-47(94)35-49(29-45)110-61-32-42(16-20-57(61)97)65(83)75(103)86-55/h11-22,26,28-37,54-55,65-71,92,94-100H,4-10,23-25,27,38,83H2,1-3H3,(H,84,101)(H,85,104)(H,86,103)(H,87,102)(H,88,107)(H,89,106)(H,90,108)(H,91,105)/t54?,55-,65-,66-,67+,68-,69+,70+,71-/m1/s1
InChIKey
OWTHCBAEOBDUHL-LVVSTSEGSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-N-[5-[(4-butylphenyl)methoxyamino]-6-[3-(dimethylamino)propylamino]-6-oxohexyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1571.5244 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1572.5317 301.0
[M+Na]+ 1594.5136 314.6
[M-H]- 1570.5171 300.8
[M+NH4]+ 1589.5582 304.6
[M+K]+ 1610.4876 296.9
[M+H-H2O]+ 1554.5217 291.9
[M+HCOO]- 1616.5226 304.8
[M+CH3COO]- 1630.5383 305.6
[M+Na-2H]- 1592.4991 309.5
[M]+ 1571.5239 316.3
[M]- 1571.5249 316.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.