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
2
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 285.0
[M+Na]+ 1252.9301 298.3
[M-H]- 1228.9336 289.8
[M+NH4]+ 1247.9747 291.4
[M+K]+ 1268.9041 284.7
[M+H-H2O]+ 1212.9382 277.2
[M+HCOO]- 1274.9391 291.6
[M+CH3COO]- 1288.9548 293.2
[M+Na-2H]- 1250.9156 306.4
[M]+ 1229.9404 319.6
[M]- 1229.9414 319.6
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