CID 166255

72214-18-7

Structural Information

Molecular Formula
C32H26ClN7O11S3
SMILES
CC1=C(C(=C(C(=C1NC2=NC(=NC(=N2)NC3=CC=CC=C3S(=O)(=O)O)Cl)C)S(=O)(=O)O)C)NC4=CC(=C(C5=C4C(=O)C6=CC=CC=C6C5=O)N)S(=O)(=O)O
InChI
InChI=1S/C32H26ClN7O11S3/c1-13-25(35-19-12-21(53(46,47)48)24(34)23-22(19)27(41)16-8-4-5-9-17(16)28(23)42)14(2)29(54(49,50)51)15(3)26(13)37-32-39-30(33)38-31(40-32)36-18-10-6-7-11-20(18)52(43,44)45/h4-12,35H,34H2,1-3H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,36,37,38,39,40)
InChIKey
FRXHHRXWQDLQOJ-UHFFFAOYSA-N
Compound name
1-amino-4-[3-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

815.0541 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.061376 248.6
[M+Na]+ 838.043318 262.6
[M-H]- 814.046824 248.2
[M+NH4]+ 833.087923 254.2
[M+K]+ 854.017258 246.3
[M+H-H2O]+ 798.051360 235.3
[M+HCOO]- 860.052301 255.6
[M+CH3COO]- 874.067951 258.8
[M+Na-2H]- 836.028766 267.4
[M]+ 815.05355142 285.5
[M]- 815.05464858 285.5
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.