CID 5467025

Nsc646944

Structural Information

Molecular Formula
C30H26N2O12S2
SMILES
C1=CC(=C(C=C1CNC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NCC4=CC(=C(C=C4)O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O)C(=O)O)O
InChI
InChI=1S/C30H26N2O12S2/c33-25-9-1-17(11-23(25)29(35)36)15-31-21-7-5-19(27(13-21)45(39,40)41)3-4-20-6-8-22(14-28(20)46(42,43)44)32-16-18-2-10-26(34)24(12-18)30(37)38/h1-14,31-34H,15-16H2,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/b4-3+
InChIKey
WMNMAUBBELTPEG-ONEGZZNKSA-N
Compound name
5-[[4-[(E)-2-[4-[(3-carboxy-4-hydroxyphenyl)methylamino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]methyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.0927 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.09998 239.5
[M+Na]+ 693.08192 250.8
[M-H]- 669.08542 242.2
[M+NH4]+ 688.12652 244.9
[M+K]+ 709.05586 238.1
[M+H-H2O]+ 653.08996 223.1
[M+HCOO]- 715.09090 246.5
[M+CH3COO]- 729.10655 263.2
[M+Na-2H]- 691.06737 262.4
[M]+ 670.09215 270.7
[M]- 670.09325 270.7
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

No patent data available for this compound.