CID 16133724

Amino-n-[5-amino-6-(decylamino)-6-oxo-hexyl]-dichloro-heptahydroxy-hexaoxo-[?]carboxamide

Structural Information

Molecular Formula
C74H78Cl2N10O18
SMILES
CCCCCCCCCCNC(=O)C(CCCCNC(=O)[C@@H]1C2=C(C(=CC(=C2)O)O)C3=C(C=CC(=C3)[C@@H]4C(=O)N[C@@H]([C@@H](C5=CC(=C(C=C5)OC6=CC7=CC(=C6O)OC8=C(C=C(C[C@@H]9C(=O)N[C@@H](C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N9)N)O)O)C(=O)N[C@H]7C(=O)N4)C=C8)Cl)Cl)O)C(=O)N1)O)N
InChI
InChI=1S/C74H78Cl2N10O18/c1-2-3-4-5-6-7-8-10-21-79-67(94)48(77)12-9-11-22-80-70(97)63-45-33-42(88)34-52(91)58(45)44-27-37(15-17-50(44)89)60-71(98)86-64(74(101)85-63)65(92)38-16-20-54(47(76)28-38)104-57-31-40-30-56(66(57)93)103-53-19-13-35(23-46(53)75)24-49-68(95)82-61(72(99)84-62(40)73(100)83-60)39-25-41(87)32-43(26-39)102-55-29-36(14-18-51(55)90)59(78)69(96)81-49/h13-20,23,25-34,48-49,59-65,87-93H,2-12,21-22,24,77-78H2,1H3,(H,79,94)(H,80,97)(H,81,96)(H,82,95)(H,83,100)(H,84,99)(H,85,101)(H,86,98)/t48?,49-,59-,60-,61+,62-,63+,64+,65-/m1/s1
InChIKey
NKTKZAFEUQBIDT-XKKRRWHFSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-N-[5-amino-6-(decylamino)-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

1464.4873 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1465.4946 299.4
[M+Na]+ 1487.4765 313.0
[M-H]- 1463.4800 298.3
[M+NH4]+ 1482.5211 302.7
[M+K]+ 1503.4505 294.9
[M+H-H2O]+ 1447.4846 290.3
[M+HCOO]- 1509.4855 303.0
[M+CH3COO]- 1523.5012 303.9
[M+Na-2H]- 1485.4620 306.2
[M]+ 1464.4868 313.5
[M]- 1464.4878 313.5
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.