CID 5912635

Nsc667956

Structural Information

Molecular Formula
C30H26N2O14S2
SMILES
C1=CC(=C(C=C1NCC2=C(C=C(C=C2O)O)C(=O)O)S(=O)(=O)O)/C=C/C3=C(C=C(C=C3)NCC4=C(C=C(C=C4O)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C30H26N2O14S2/c33-19-9-21(29(37)38)23(25(35)11-19)13-31-17-5-3-15(27(7-17)47(41,42)43)1-2-16-4-6-18(8-28(16)48(44,45)46)32-14-24-22(30(39)40)10-20(34)12-26(24)36/h1-12,31-36H,13-14H2,(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46)/b2-1+
InChIKey
GZSMAIKITCAVRK-OWOJBTEDSA-N
Compound name
2-[[4-[(E)-2-[4-[(2-carboxy-4,6-dihydroxyphenyl)methylamino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]methyl]-3,5-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.0825 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.08978 243.4
[M+Na]+ 725.07172 254.3
[M-H]- 701.07522 246.2
[M+NH4]+ 720.11632 248.7
[M+K]+ 741.04566 242.1
[M+H-H2O]+ 685.07976 227.8
[M+HCOO]- 747.08070 250.2
[M+CH3COO]- 761.09635 253.8
[M+Na-2H]- 723.05717 267.0
[M]+ 702.08195 273.0
[M]- 702.08305 273.0
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.