CID 136206961

157707-93-2

Structural Information

Molecular Formula
C35H31ClN12O22S7
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C=C2NC3=NC(=NC(=N3)N)Cl)N=NC4=C(C5=C(C(=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)N=NC6=CC=C(C=C6)S(=O)(=O)CCOS(=O)(=O)O)N)O)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C35H31ClN12O22S7/c36-33-40-34(38)42-35(41-33)39-22-15-24(25(73(54,55)56)16-23(22)45-43-18-1-5-20(6-2-18)71(50,51)11-9-69-76(63,64)65)46-48-31-27(75(60,61)62)14-17-13-26(74(57,58)59)30(29(37)28(17)32(31)49)47-44-19-3-7-21(8-4-19)72(52,53)12-10-70-77(66,67)68/h1-8,13-16,49H,9-12,37H2,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H3,38,39,40,41,42)
InChIKey
HQYLQZDINQMINJ-UHFFFAOYSA-N
Compound name
5-amino-3-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1229.9409 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1230.9482 265.8
[M+Na]+ 1252.9301 274.1
[M+NH4]+ 1247.9747 271.9
[M+K]+ 1268.9041 272.3
[M-H]- 1228.9336 268.1
[M+Na-2H]- 1250.9156 292.4
[M]+ 1229.9404 270.7
[M]- 1229.9414 270.7
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