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
3
Annotation Hits

0
References

1
Patents

955.0433 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.050576 259.9
[M+Na]+ 978.032518 272.4
[M-H]- 954.036024 262.8
[M+NH4]+ 973.077123 265.8
[M+K]+ 994.006458 255.7
[M+H-H2O]+ 938.040560 244.7
[M+HCOO]- 1000.041501 266.7
[M+CH3COO]- 1014.057151 269.5
[M+Na-2H]- 976.017966 282.2
[M]+ 955.04275142 301.3
[M]- 955.04384858 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.