CID 177839589

Dtxsid501361191

Structural Information

Molecular Formula
C33H30ClN9O15S4
SMILES
CCN(C1=CC=C(C=C1)S(=O)(=O)CCOS(=O)(=O)O)C2=NC(=NC(=N2)NC3=C(C(=CC(=C3)S(=O)(=O)O)N=N/C(=C\4/CC=CC=C4)/N=NC5=C(C=CC(=C5)S(=O)(=O)O)C(=O)O)O)Cl
InChI
InChI=1S/C33H30ClN9O15S4/c1-2-43(20-8-10-21(11-9-20)59(47,48)15-14-58-62(55,56)57)33-37-31(34)36-32(38-33)35-26-17-23(61(52,53)54)18-27(28(26)44)40-42-29(19-6-4-3-5-7-19)41-39-25-16-22(60(49,50)51)12-13-24(25)30(45)46/h3-6,8-13,16-18,44H,2,7,14-15H2,1H3,(H,45,46)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,35,36,37,38)/b29-19+,41-39?,42-40?
InChIKey
BYLIGPWGTPZGQH-KUDAPZAESA-N
Compound name
2-[[(Z)-[[3-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-cyclohexa-2,4-dien-1-ylidenemethyl]diazenyl]-4-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

955.0433 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.05058 257.7
[M+Na]+ 978.03252 269.5
[M-H]- 954.03602 260.3
[M+NH4]+ 973.07712 263.3
[M+K]+ 994.00646 253.3
[M+H-H2O]+ 938.04056 242.3
[M+HCOO]- 1000.0415 264.2
[M+CH3COO]- 1014.0572 267.0
[M+Na-2H]- 976.01797 280.1
[M]+ 955.04275 297.8
[M]- 955.04385 297.8
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

No patent data available for this compound.