CID 139594517

341026-59-3

Structural Information

Molecular Formula
C30H22ClN7O11S3
SMILES
COC1=CC(=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)NC5=CC=CC6=CC=CC=C65)Cl)O)S(=O)(=O)O
InChI
InChI=1S/C30H22ClN7O11S3/c1-49-17-9-10-21(23(13-17)51(43,44)45)37-38-26-24(52(46,47)48)12-16-11-18(50(40,41)42)14-22(25(16)27(26)39)33-30-35-28(31)34-29(36-30)32-20-8-4-6-15-5-2-3-7-19(15)20/h2-14,39H,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,32,33,34,35,36)
InChIKey
GFSWADHTEXQYJL-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-(naphthalen-1-ylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

787.02277 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.03005 243.2
[M+Na]+ 810.01199 257.3
[M-H]- 786.01549 242.8
[M+NH4]+ 805.05659 248.8
[M+K]+ 825.98593 241.0
[M+H-H2O]+ 770.02003 228.7
[M+HCOO]- 832.02097 250.3
[M+CH3COO]- 846.03662 253.6
[M+Na-2H]- 807.99744 259.4
[M]+ 787.02222 281.1
[M]- 787.02332 281.1
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.