CID 160850

C.i. acid green 11

Structural Information

Molecular Formula
C37H38N3O6S2
SMILES
CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC(=CC=C3)N(CC4=CC(=CC=C4)S(=O)(=O)O)CC5=CC(=CC=C5)S(=O)(=O)O
InChI
InChI=1S/C37H37N3O6S2/c1-38(2)32-18-14-29(15-19-32)37(30-16-20-33(21-17-30)39(3)4)31-10-7-11-34(24-31)40(25-27-8-5-12-35(22-27)47(41,42)43)26-28-9-6-13-36(23-28)48(44,45)46/h5-24H,25-26H2,1-4H3,(H-,41,42,43,44,45,46)/p+1
InChIKey
FVJFPILPNYYSSH-UHFFFAOYSA-O
Compound name
[4-[[3-[bis[(3-sulfophenyl)methyl]amino]phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

684.2202 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.22748 257.7
[M+Na]+ 707.20942 255.9
[M-H]- 683.21292 270.6
[M+NH4]+ 702.25402 254.1
[M+K]+ 723.18336 246.3
[M+H-H2O]+ 667.21746 247.2
[M+HCOO]- 729.21840 264.5
[M+CH3COO]- 743.23405 270.4
[M+Na-2H]- 705.19487 262.0
[M]+ 684.21965 257.8
[M]- 684.22075 257.8
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.