CID 16133723

Amino-dichloro-[(decylamino)methyl]-heptahydroxy-n-[3-(2-methyl-1-piperidyl)propyl]-hexaoxo-[?]carboxamide

Structural Information

Molecular Formula
C78H86Cl2N10O17
SMILES
CCCCCCCCCCNCC1=C(C=C2[C@H](NC(=O)[C@@H]3[C@@H](C4=CC(=C(C=C4)OC5=CC6=CC(=C5O)OC7=C(C=C(C[C@@H]8C(=O)N[C@@H](C9=CC(=CC(=C9)OC4=C(C=CC(=C4)[C@H](C(=O)N8)N)O)O)C(=O)N[C@H]6C(=O)N[C@H](C4=CC(=C(C=C4)O)C2=C1O)C(=O)N3)C=C7)Cl)Cl)O)C(=O)NCCCN1CCCCC1C)O
InChI
InChI=1S/C78H86Cl2N10O17/c1-3-4-5-6-7-8-9-11-23-82-38-50-56(94)37-49-62(70(50)96)48-31-42(17-19-54(48)92)64-75(101)89-68(78(104)88-67(49)74(100)83-24-13-26-90-25-12-10-14-39(90)2)69(95)43-18-22-58(52(80)32-43)107-61-35-45-34-60(71(61)97)106-57-21-15-40(27-51(57)79)28-53-72(98)85-65(76(102)87-66(45)77(103)86-64)44-29-46(91)36-47(30-44)105-59-33-41(16-20-55(59)93)63(81)73(99)84-53/h15-22,27,29-37,39,53,63-69,82,91-97H,3-14,23-26,28,38,81H2,1-2H3,(H,83,100)(H,84,99)(H,85,98)(H,86,103)(H,87,102)(H,88,104)(H,89,101)/t39?,53-,63-,64-,65+,66-,67+,68+,69-/m1/s1
InChIKey
OFWZSKXSWDLEOM-XWSNMDRYSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[(decylamino)methyl]-2,26,31,44,47,49,64-heptahydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]-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),42,44,46,48,50,62,65-henicosaene-52-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1504.5549 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1505.5622 303.5
[M+Na]+ 1527.5441 317.4
[M-H]- 1503.5476 301.7
[M+NH4]+ 1522.5887 306.7
[M+K]+ 1543.5181 298.7
[M+H-H2O]+ 1487.5522 294.8
[M+HCOO]- 1549.5531 306.9
[M+CH3COO]- 1563.5688 307.7
[M+Na-2H]- 1525.5296 308.6
[M]+ 1504.5544 317.1
[M]- 1504.5554 317.1
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.