CID 136274498

1078161-11-1

Structural Information

Molecular Formula
C27H22ClN7O19S6
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=C(C=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C27H22ClN7O19S6/c28-25-31-26(29-14-1-3-15(4-2-14)55(37,38)8-7-54-60(51,52)53)33-27(32-25)30-19-12-17(57(42,43)44)9-13-10-21(59(48,49)50)23(24(36)22(13)19)35-34-18-11-16(56(39,40)41)5-6-20(18)58(45,46)47/h1-6,9-12,36H,7-8H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,29,30,31,32,33)
InChIKey
SJYHOIDJABBSMW-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

974.8983 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.90558 241.0
[M+Na]+ 997.88752 249.3
[M+NH4]+ 992.93212 246.1
[M+K]+ 1013.8615 248.7
[M-H]- 973.89102 241.4
[M+Na-2H]- 995.87297 267.6
[M]+ 974.89775 244.5
[M]- 974.89885 244.5
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.