CID 164820

C.i. direct blue 41

Structural Information

Molecular Formula
C40H31N3O6S2
SMILES
CC1=C(C=CC(=C1)C(=C2C=CC(=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)O)C=C2)C5=CC=C(C=C5)NC6=C(C7=CC=CC=C7C=C6)S(=O)(=O)O)N
InChI
InChI=1S/C40H31N3O6S2/c1-25-24-30(14-21-35(25)41)38(28-10-17-31(18-11-28)42-36-22-15-26-6-2-4-8-33(26)39(36)50(44,45)46)29-12-19-32(20-13-29)43-37-23-16-27-7-3-5-9-34(27)40(37)51(47,48)49/h2-24,42H,41H2,1H3,(H,44,45,46)(H,47,48,49)
InChIKey
RBCWGABHTKNOQV-UHFFFAOYSA-N
Compound name
2-[4-[(4-amino-3-methylphenyl)-[4-(1-sulfonaphthalen-2-yl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.1654 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.17268 257.4
[M+Na]+ 736.15462 260.6
[M-H]- 712.15812 269.0
[M+NH4]+ 731.19922 254.0
[M+K]+ 752.12856 254.3
[M+H-H2O]+ 696.16266 245.0
[M+HCOO]- 758.16360 263.7
[M+CH3COO]- 772.17925 259.5
[M+Na-2H]- 734.14007 265.3
[M]+ 713.16485 258.0
[M]- 713.16595 258.0
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.