CID 136171096

86024-59-1

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=NC(C4=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/h3-13,16-18,29,44H,2,14-15H2,1H3,(H,45,46)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,35,36,37,38)
InChIKey
RJRUSKPWQWTLHQ-UHFFFAOYSA-N
Compound name
2-[[[[3-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-4-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
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 259.9
[M+Na]+ 978.03252 272.4
[M-H]- 954.03602 262.8
[M+NH4]+ 973.07712 265.8
[M+K]+ 994.00646 255.7
[M+H-H2O]+ 938.04056 244.7
[M+HCOO]- 1000.0415 266.7
[M+CH3COO]- 1014.0572 269.5
[M+Na-2H]- 976.01797 282.2
[M]+ 955.04275 301.3
[M]- 955.04385 301.3
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.