CID 177841965

Dtxsid801361083

Structural Information

Molecular Formula
C34H27ClN12O15S5
SMILES
C=CS(=O)(=O)C1=CC=C(C=C1)N=NC2=C(C=C(C(=C2)S(=O)(=O)O)N)NC3=NC(=NC(=N3)NC4=CC(=C(C=C4)N=NC5=CC6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)N)Cl
InChI
InChI=1S/C34H27ClN12O15S5/c1-2-63(49,50)19-6-3-17(4-7-19)44-46-26-15-29(66(57,58)59)22(36)14-25(26)40-34-42-31(35)41-33(43-34)38-18-5-8-23(24(11-18)39-32(37)48)45-47-27-13-21-16(10-30(27)67(60,61)62)9-20(64(51,52)53)12-28(21)65(54,55)56/h2-15H,1,36H2,(H3,37,39,48)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H2,38,40,41,42,43)
InChIKey
UJCIRQISOARYRI-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[5-amino-2-[(4-ethenylsulfonylphenyl)diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1038.0011 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1039.0084 279.8
[M+Na]+ 1060.9903 293.2
[M-H]- 1036.9938 283.2
[M+NH4]+ 1056.0349 286.3
[M+K]+ 1076.9643 279.6
[M+H-H2O]+ 1020.9984 267.4
[M+HCOO]- 1082.9993 286.6
[M+CH3COO]- 1097.0150 288.6
[M+Na-2H]- 1058.9758 303.7
[M]+ 1038.0006 322.5
[M]- 1038.0016 322.5
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.