CID 167713320

Cronexitide lanocianine

Structural Information

Molecular Formula
C73H93N14O15S2
SMILES
CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCC(=O)O)C=CC=CC=CC=C4C(C5=C(N4CCC(=O)N[C@@H]6CSSC[C@H](NC(=O)[C@@H]7CCCN7C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC6=O)CCCN=C(N)N)CC(=O)O)CO)C(=O)N[C@@H](CCCCN)C(=O)O)C=CC8=CC=CC=C85)(C)C)C
InChI
InChI=1S/C73H92N14O15S2/c1-72(2)56(25-8-6-5-7-9-26-57-73(3,4)63-46-21-13-11-19-44(46)28-30-54(63)86(57)37-32-60(91)92)85(53-29-27-43-18-10-12-20-45(43)62(53)72)36-31-58(89)80-51-41-103-104-42-52(67(98)81-48(70(101)102)22-14-15-33-74)84-68(99)55-24-17-35-87(55)69(100)50(40-88)83-66(97)49(38-61(93)94)82-65(96)47(23-16-34-77-71(75)76)79-59(90)39-78-64(51)95/h5-13,18-21,25-30,47-52,55,88H,14-17,22-24,31-42,74H2,1-4H3,(H13-,75,76,77,78,79,80,81,82,83,84,89,90,91,92,93,94,95,96,97,98,99,101,102)/p+1/t47-,48-,49-,50-,51+,52-,55-/m0/s1
InChIKey
FFEZUEIKRUQWTE-MYFKLRRKSA-O
Compound name
(2S)-6-amino-2-[[(3S,6S,9S,15S,20R,23S)-15-[3-[2-[7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoylamino]-6-(carboxymethyl)-9-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carbonyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1469.6387 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1470.6460 328.5
[M+Na]+ 1492.6279 336.5
[M-H]- 1468.6314 324.7
[M+NH4]+ 1487.6725 330.2
[M+K]+ 1508.6019 322.8
[M+H-H2O]+ 1452.6360 301.5
[M+HCOO]- 1514.6369 329.1
[M+CH3COO]- 1528.6526 329.9
[M+Na-2H]- 1490.6134 342.0
[M]+ 1469.6382 364.7
[M]- 1469.6392 364.7
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.