CID 5474511

C.i. acid blue 34, sodium salt

Structural Information

Molecular Formula
C31H34N3O6S2
SMILES
CN(C)C1=CC=C(C=C1)/C(=C\2/C=CC(=[N+](C)C)C(=C2)S(=O)(=O)O)/C3=CC=C(C=C3)N(C)CC4=CC(=CC=C4)S(=O)(=O)O
InChI
InChI=1S/C31H33N3O6S2/c1-32(2)26-14-9-23(10-15-26)31(25-13-18-29(33(3)4)30(20-25)42(38,39)40)24-11-16-27(17-12-24)34(5)21-22-7-6-8-28(19-22)41(35,36)37/h6-20H,21H2,1-5H3,(H-,35,36,37,38,39,40)/p+1
InChIKey
DCTXQQVUQIODBO-UHFFFAOYSA-O
Compound name
[(4E)-4-[[4-(dimethylamino)phenyl]-[4-[methyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]-2-sulfocyclohexa-2,5-dien-1-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

152
Patents

608.1889 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.19618 239.4
[M+Na]+ 631.17812 239.4
[M-H]- 607.18162 250.5
[M+NH4]+ 626.22272 239.7
[M+K]+ 647.15206 229.9
[M+H-H2O]+ 591.18616 230.5
[M+HCOO]- 653.18710 247.1
[M+CH3COO]- 667.20275 257.9
[M+Na-2H]- 629.16357 243.4
[M]+ 608.18835 240.4
[M]- 608.18945 240.4
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.