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
2
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 243.8
[M+Na]+ 997.88752 258.2
[M-H]- 973.89102 246.6
[M+NH4]+ 992.93212 250.1
[M+K]+ 1013.8615 241.8
[M+H-H2O]+ 957.89556 235.1
[M+HCOO]- 1019.8965 251.5
[M+CH3COO]- 1033.9122 254.4
[M+Na-2H]- 995.87297 260.0
[M]+ 974.89775 277.1
[M]- 974.89885 277.1
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.