CID 175281

72927-93-6

Structural Information

Molecular Formula
C32H26ClN7O11S3
SMILES
CC1=C(C(=C(C(=C1NC2=NC(=NC(=N2)NC3=CC=C(C=C3)S(=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(36-20-12-21(53(46,47)48)24(34)23-22(20)27(41)18-6-4-5-7-19(18)28(23)42)14(2)29(54(49,50)51)15(3)26(13)37-32-39-30(33)38-31(40-32)35-16-8-10-17(11-9-16)52(43,44)45/h4-12,36H,34H2,1-3H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,35,37,38,39,40)
InChIKey
RUPIJZGPSIYWIN-UHFFFAOYSA-N
Compound name
1-amino-4-[3-[[4-chloro-6-(4-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
2
Annotation Hits

0
References

8
Patents

815.0541 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.06138 248.6
[M+Na]+ 838.04332 262.6
[M-H]- 814.04682 248.2
[M+NH4]+ 833.08792 254.2
[M+K]+ 854.01726 246.3
[M+H-H2O]+ 798.05136 235.3
[M+HCOO]- 860.05230 255.6
[M+CH3COO]- 874.06795 258.8
[M+Na-2H]- 836.02877 267.4
[M]+ 815.05355 285.5
[M]- 815.05465 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

patents stripe