CID 71311988

Iris 7g-ws carboxylic acid

Structural Information

Molecular Formula
C53H60N3O9S3
SMILES
CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=C(N4CCCCC#C)C=CC(=C5)S(=O)(=O)O)(C)C)/CCC3)SC6=CC=C(C=C6)NC(=O)CCCC(=O)O)CCCCC#C)C
InChI
InChI=1S/C53H59N3O9S3/c1-7-9-11-13-33-55-45-29-27-41(67(60,61)62)35-43(45)52(3,4)47(55)31-21-37-17-15-18-38(51(37)66-40-25-23-39(24-26-40)54-49(57)19-16-20-50(58)59)22-32-48-53(5,6)44-36-42(68(63,64)65)28-30-46(44)56(48)34-14-12-10-8-2/h1-2,21-32,35-36H,9-20,33-34H2,3-6H3,(H3-,54,57,58,59,60,61,62,63,64,65)/p+1
InChIKey
FNXIFSIAHMSBPS-UHFFFAOYSA-O
Compound name
5-[4-[(6E)-2-[(E)-2-(1-hex-5-ynyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-hex-5-ynyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylanilino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

978.3492 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.35648 295.0
[M+Na]+ 1001.3384 304.3
[M-H]- 977.34192 288.6
[M+NH4]+ 996.38302 297.1
[M+K]+ 1017.3124 292.7
[M+H-H2O]+ 961.34646 283.3
[M+HCOO]- 1023.3474 297.5
[M+CH3COO]- 1037.3631 286.9
[M+Na-2H]- 999.32387 302.0
[M]+ 978.34865 321.0
[M]- 978.34975 321.0
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.