CID 71311984

Iris 7-ws carboxylic acid

Structural Information

Molecular Formula
C53H60N3O10S2
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)OC6=CC=C(C=C6)NC(=O)CCCC(=O)O)CCCCC#C)C
InChI
InChI=1S/C53H59N3O10S2/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
ACVFKZRHXAROLH-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]oxyanilino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

962.372 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.37928 298.9
[M+Na]+ 985.36122 307.0
[M-H]- 961.36472 291.5
[M+NH4]+ 980.40582 300.2
[M+K]+ 1001.3352 295.6
[M+H-H2O]+ 945.36926 285.9
[M+HCOO]- 1007.3702 300.5
[M+CH3COO]- 1021.3859 287.7
[M+Na-2H]- 983.34667 305.0
[M]+ 962.37145 322.1
[M]- 962.37255 322.1
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.