CID 174319

5la7m66xac

Structural Information

Molecular Formula
C30H28ClN7O14S4
SMILES
CCN(C1=CC(=CC=C1)S(=O)(=O)CCOS(=O)(=O)O)C2=NC(=NC(=N2)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=C(C=C(C=C5)OC)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C30H28ClN7O14S4/c1-3-38(19-5-4-6-21(15-19)53(40,41)12-11-52-56(48,49)50)30-34-28(31)33-29(35-30)32-18-7-9-22-17(13-18)14-25(55(45,46)47)26(27(22)39)37-36-23-10-8-20(51-2)16-24(23)54(42,43)44/h4-10,13-16,39H,3,11-12H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,32,33,34,35)
InChIKey
IOYDGOYOLQJBGM-UHFFFAOYSA-N
Compound name
7-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

873.02655 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 874.03383 245.7
[M+Na]+ 896.01577 259.4
[M-H]- 872.01927 246.7
[M+NH4]+ 891.06037 251.4
[M+K]+ 911.98971 241.6
[M+H-H2O]+ 856.02381 232.5
[M+HCOO]- 918.02475 252.8
[M+CH3COO]- 932.04040 256.0
[M+Na-2H]- 894.00122 263.1
[M]+ 873.02600 282.2
[M]- 873.02710 282.2
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

patents stripe