CID 135993858

6420-28-6

Structural Information

Molecular Formula
C43H34N8O15S2
SMILES
CC1=C(C=CC=C1N=NC2=CC=C(C=C2)C(=O)NC3=CC(=CC(=C3O)C(=O)O)S(=O)(=O)O)NC(=O)NC4=C(C(=CC=C4)N=NC5=CC=C(C=C5)C(=O)NC6=CC(=CC(=C6O)C(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C43H34N8O15S2/c1-21-31(5-3-7-33(21)50-48-25-13-9-23(10-14-25)39(54)44-35-19-27(67(61,62)63)17-29(37(35)52)41(56)57)46-43(60)47-32-6-4-8-34(22(32)2)51-49-26-15-11-24(12-16-26)40(55)45-36-20-28(68(64,65)66)18-30(38(36)53)42(58)59/h3-20,52-53H,1-2H3,(H,44,54)(H,45,55)(H,56,57)(H,58,59)(H2,46,47,60)(H,61,62,63)(H,64,65,66)
InChIKey
SKWACOFPLKDSPM-UHFFFAOYSA-N
Compound name
3-[[4-[[3-[[3-[[4-[(3-carboxy-2-hydroxy-5-sulfophenyl)carbamoyl]phenyl]diazenyl]-2-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]benzoyl]amino]-2-hydroxy-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

966.1585 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.16578 305.8
[M+Na]+ 989.14772 315.4
[M-H]- 965.15122 313.5
[M+NH4]+ 984.19232 312.3
[M+K]+ 1005.1217 304.7
[M+H-H2O]+ 949.15576 286.4
[M+HCOO]- 1011.1567 312.1
[M+CH3COO]- 1025.1724 313.8
[M+Na-2H]- 987.13317 340.2
[M]+ 966.15795 351.4
[M]- 966.15905 351.4
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.