CID 113136

63217-00-5

Structural Information

Molecular Formula
C27H33N2O7S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)C(=C2C=CC(=[N+](CCO)CCO)C=C2)C3=CC=C(C=C3)N(CCO)CCO
InChI
InChI=1S/C27H32N2O7S/c30-16-12-28(13-17-31)24-8-4-21(5-9-24)27(23-2-1-3-26(20-23)37(34,35)36)22-6-10-25(11-7-22)29(14-18-32)15-19-33/h1-11,20,30-33H,12-19H2/p+1
InChIKey
OBUIQLBAKJEFLP-UHFFFAOYSA-O
Compound name
[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(3-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.20087 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.20815 222.9
[M+Na]+ 552.19009 221.4
[M-H]- 528.19359 226.6
[M+NH4]+ 547.23469 224.2
[M+K]+ 568.16403 211.0
[M+H-H2O]+ 512.19813 215.4
[M+HCOO]- 574.19907 231.9
[M+CH3COO]- 588.21472 233.6
[M+Na-2H]- 550.17554 224.0
[M]+ 529.20032 221.6
[M]- 529.20142 221.6
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.