CID 164814

C.i. acid violet 15

Structural Information

Molecular Formula
C32H36N3O7S2
SMILES
CCOC1=CC(=C(C=C1C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C)S(=O)(=O)O)NC4=C(C=C(C=C4)C)S(=O)(=O)O
InChI
InChI=1S/C32H35N3O7S2/c1-7-42-29-20-28(33-27-17-8-21(2)18-30(27)43(36,37)38)31(44(39,40)41)19-26(29)32(22-9-13-24(14-10-22)34(3)4)23-11-15-25(16-12-23)35(5)6/h8-20H,7H2,1-6H3,(H2,36,37,38,39,40,41)/p+1
InChIKey
SZRWRYMAKQVOMZ-UHFFFAOYSA-O
Compound name
[4-[[4-(dimethylamino)phenyl]-[2-ethoxy-4-(4-methyl-2-sulfoanilino)-5-sulfophenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1372
Patents

638.19946 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.20674 238.0
[M+Na]+ 661.18868 248.5
[M+NH4]+ 656.23328 241.1
[M+K]+ 677.16262 242.3
[M-H]- 637.19218 244.7
[M+Na-2H]- 659.17413 247.0
[M]+ 638.19891 242.3
[M]- 638.20001 242.3
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.