CID 22152

Acid blue 15

Structural Information

Molecular Formula
C42H48N3O6S2
SMILES
CCN(CC)C1=CC(=C(C=C1)C(=C2C=CC(=[N+](CC)CC3=CC(=CC=C3)S(=O)(=O)O)C=C2)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)O)C
InChI
InChI=1S/C42H47N3O6S2/c1-6-43(7-2)38-24-25-41(31(5)26-38)42(34-16-20-36(21-17-34)44(8-3)29-32-12-10-14-39(27-32)52(46,47)48)35-18-22-37(23-19-35)45(9-4)30-33-13-11-15-40(28-33)53(49,50)51/h10-28H,6-9,29-30H2,1-5H3,(H-,46,47,48,49,50,51)/p+1
InChIKey
MQOUTHOOTZTGLN-UHFFFAOYSA-O
Compound name
[4-[[4-(diethylamino)-2-methylphenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1764
Patents

754.29846 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.30574 263.2
[M+Na]+ 777.28768 274.6
[M+NH4]+ 772.33228 266.6
[M+K]+ 793.26162 266.1
[M-H]- 753.29118 272.8
[M+Na-2H]- 775.27313 275.2
[M]+ 754.29791 268.7
[M]- 754.29901 268.7
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

patents stripe