CID 483014

2-({6-[(n-{6-[(2-carboxy-4,5-dimethoxyphenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}carbamoyl)amino]-1-hydroxy-3-sulfo(2-naphthyl)}diazenyl)-4,5-dimethoxybenzoic acid

Structural Information

Molecular Formula
C39H32N6O17S2
SMILES
COC1=C(C=C(C(=C1)C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC(=C(C=C6C(=O)O)OC)OC)S(=O)(=O)O)S(=O)(=O)O)OC
InChI
InChI=1S/C39H32N6O17S2/c1-59-27-13-23(37(48)49)25(15-29(27)61-3)42-44-33-31(63(53,54)55)11-17-9-19(5-7-21(17)35(33)46)40-39(52)41-20-6-8-22-18(10-20)12-32(64(56,57)58)34(36(22)47)45-43-26-16-30(62-4)28(60-2)14-24(26)38(50)51/h5-16,46-47H,1-4H3,(H,48,49)(H,50,51)(H2,40,41,52)(H,53,54,55)(H,56,57,58)
InChIKey
KKGJHAYBELYQAW-UHFFFAOYSA-N
Compound name
2-[[6-[[6-[(2-carboxy-4,5-dimethoxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-4,5-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

920.1265 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.13378 295.0
[M+Na]+ 943.11572 305.4
[M-H]- 919.11922 300.7
[M+NH4]+ 938.16032 301.2
[M+K]+ 959.08966 293.1
[M+H-H2O]+ 903.12376 279.8
[M+HCOO]- 965.12470 301.4
[M+CH3COO]- 979.14035 303.6
[M+Na-2H]- 941.10117 324.1
[M]+ 920.12595 334.5
[M]- 920.12705 334.5
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