CID 16131225

Benzenesulfonic acid, 2,2'-(carbonylbis(imino(2-methyl-4,1-phenylene)azo(2-methyl-4,1-phenylene)azo))bis(5-((4-sulfophenyl)azo)-, tetrasodium salt

Structural Information

Molecular Formula
C57H52N14O
SMILES
CC1=CC=C(C=C1)N=NC2=CC(=C(C=C2)N=NC3=C(C=C(C=C3)N=NC4=C(C=C(C=C4)NC(=O)NC5=CC(=C(C=C5)N=NC6=CC(=C(C=C6)N=NC7=C(C=C(C=C7)N=NC8=CC=C(C=C8)C)C)C)C)C)C)C
InChI
InChI=1S/C57H52N14O/c1-35-9-13-43(14-10-35)60-62-47-19-25-53(39(5)31-47)68-70-55-27-21-49(33-41(55)7)64-66-51-23-17-45(29-37(51)3)58-57(72)59-46-18-24-52(38(4)30-46)67-65-50-22-28-56(42(8)34-50)71-69-54-26-20-48(32-40(54)6)63-61-44-15-11-36(2)12-16-44/h9-34H,1-8H3,(H2,58,59,72)
InChIKey
GDRWMAISJDZKNP-UHFFFAOYSA-N
Compound name
1,3-bis[3-methyl-4-[[3-methyl-4-[[2-methyl-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

948.4448 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.45208 311.7
[M+Na]+ 971.43402 323.6
[M-H]- 947.43752 317.1
[M+NH4]+ 966.47862 319.2
[M+K]+ 987.40796 314.8
[M+H-H2O]+ 931.44206 292.5
[M+HCOO]- 993.44300 318.7
[M+CH3COO]- 1007.4587 320.0
[M+Na-2H]- 969.41947 353.5
[M]+ 948.44425 368.0
[M]- 948.44535 368.0
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.