CID 483090

4-({6-[(n-{6-[(4-carboxy-2-methylphenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}carbamoyl)carbonylamino]-1-hydroxy-3-sulfo(2-naphthyl)}diazenyl)-3-methylbenzoic acid

Structural Information

Molecular Formula
C38H28N6O14S2
SMILES
CC1=C(C=CC(=C1)C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C=C(C=C6)C(=O)O)C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C38H28N6O14S2/c1-17-11-19(37(49)50)3-9-27(17)41-43-31-29(59(53,54)55)15-21-13-23(5-7-25(21)33(31)45)39-35(47)36(48)40-24-6-8-26-22(14-24)16-30(60(56,57)58)32(34(26)46)44-42-28-10-4-20(38(51)52)12-18(28)2/h3-16,45-46H,1-2H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52)(H,53,54,55)(H,56,57,58)
InChIKey
MHNIWCTUUVRZCX-UHFFFAOYSA-N
Compound name
4-[[6-[[2-[[6-[(4-carboxy-2-methylphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-2-oxoacetyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

856.1105 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.11778 281.2
[M+Na]+ 879.09972 291.9
[M-H]- 855.10322 287.3
[M+NH4]+ 874.14432 287.9
[M+K]+ 895.07366 280.2
[M+H-H2O]+ 839.10776 264.8
[M+HCOO]- 901.10870 288.3
[M+CH3COO]- 915.12435 290.8
[M+Na-2H]- 877.08517 311.0
[M]+ 856.10995 325.5
[M]- 856.11105 325.5
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