CID 16204756

Amino-dichloro-n-[3-(dimethylamino)propyl]-heptahydroxy-[(nonylamino)methyl]-hexaoxo-[?]carboxamide

Structural Information

Molecular Formula
C73H78Cl2N10O17
SMILES
CCCCCCCCCNCC1=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)NCCCN(C)C)O
InChI
InChI=1S/C73H78Cl2N10O17/c1-4-5-6-7-8-9-10-20-77-34-45-51(89)33-44-57(65(45)91)43-27-37(14-16-49(43)87)59-70(96)84-63(73(99)83-62(44)69(95)78-21-11-22-85(2)3)64(90)38-15-19-53(47(75)28-38)102-56-31-40-30-55(66(56)92)101-52-18-12-35(23-46(52)74)24-48-67(93)80-60(71(97)82-61(40)72(98)81-59)39-25-41(86)32-42(26-39)100-54-29-36(13-17-50(54)88)58(76)68(94)79-48/h12-19,23,25-33,48,58-64,77,86-92H,4-11,20-22,24,34,76H2,1-3H3,(H,78,95)(H,79,94)(H,80,93)(H,81,98)(H,82,97)(H,83,99)(H,84,96)/t48-,58-,59-,60+,61-,62+,63+,64-/m1/s1
InChIKey
ZWHITBBWAWVOJC-HBRGKXDNSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-N-[3-(dimethylamino)propyl]-2,26,31,44,47,49,64-heptahydroxy-48-[(nonylamino)methyl]-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

1
References

0
Patents

1436.4923 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1437.4996 301.1
[M+Na]+ 1459.4815 314.9
[M-H]- 1435.4850 299.8
[M+NH4]+ 1454.5261 304.5
[M+K]+ 1475.4555 296.4
[M+H-H2O]+ 1419.4896 292.2
[M+HCOO]- 1481.4905 304.7
[M+CH3COO]- 1495.5062 305.6
[M+Na-2H]- 1457.4670 307.4
[M]+ 1436.4918 315.6
[M]- 1436.4928 315.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.