CID 135730723

79809-27-1

Structural Information

Molecular Formula
C31H24ClN7O16S5
SMILES
C1=CC2=C(C=CC(=C2S(=O)(=O)O)N=NC3=C(C=C4C=C(C=CC4=C3O)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)S(=O)(=O)CCOS(=O)(=O)O)Cl)S(=O)(=O)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C31H24ClN7O16S5/c32-29-35-30(33-17-4-7-19(8-5-17)56(41,42)13-12-55-60(52,53)54)37-31(36-29)34-18-6-9-20-16(14-18)15-25(58(46,47)48)26(27(20)40)39-38-23-11-10-21-22(28(23)59(49,50)51)2-1-3-24(21)57(43,44)45/h1-11,14-15,40H,12-13H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,33,34,35,36,37)
InChIKey
HTJZDLCLPXXCLM-UHFFFAOYSA-N
Compound name
2-[[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

944.95715 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.96443 253.0
[M+Na]+ 967.94637 268.2
[M-H]- 943.94987 255.1
[M+NH4]+ 962.99097 259.5
[M+K]+ 983.92031 250.9
[M+H-H2O]+ 927.95441 242.0
[M+HCOO]- 989.95535 260.6
[M+CH3COO]- 1003.9710 263.5
[M+Na-2H]- 965.93182 268.4
[M]+ 944.95660 290.8
[M]- 944.95770 290.8
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