CID 44151433

79135-90-3

Structural Information

Molecular Formula
C24H18N6O18S3
SMILES
C1=C(C=C(C(=C1C(=O)O)O)S(=O)(=O)O)NC2=NC(=NC(=N2)NC3=C(C=C(C(=C3)C(=O)O)O)S(=O)(=O)O)NC4=CC(=C(C(=C4)S(=O)(=O)O)O)C(=O)O
InChI
InChI=1S/C24H18N6O18S3/c31-13-6-14(49(40,41)42)12(5-9(13)19(34)35)27-24-29-22(25-7-1-10(20(36)37)17(32)15(3-7)50(43,44)45)28-23(30-24)26-8-2-11(21(38)39)18(33)16(4-8)51(46,47)48/h1-6,31-33H,(H,34,35)(H,36,37)(H,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H3,25,26,27,28,29,30)
InChIKey
ADLNCBNZHWECBD-UHFFFAOYSA-N
Compound name
5-[[4-(3-carboxy-4-hydroxy-5-sulfoanilino)-6-(5-carboxy-4-hydroxy-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-3-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

773.98395 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.99123 245.5
[M+Na]+ 796.97317 254.8
[M-H]- 772.97667 245.9
[M+NH4]+ 792.01777 249.4
[M+K]+ 812.94711 240.6
[M+H-H2O]+ 756.98121 230.7
[M+HCOO]- 818.98215 250.7
[M+CH3COO]- 832.99780 254.0
[M+Na-2H]- 794.95862 262.4
[M]+ 773.98340 273.6
[M]- 773.98450 273.6
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.