CID 117687

70900-41-3

Structural Information

Molecular Formula
C32H25ClN6O12S3
SMILES
CC1=C(C(=C(C(=C1NC2=NC(=NC(=N2)Cl)OC3=CC=C(C=C3)S(=O)(=O)O)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/C32H25ClN6O12S3/c1-13-25(35-20-12-21(53(45,46)47)24(34)23-22(20)27(40)18-6-4-5-7-19(18)28(23)41)14(2)29(54(48,49)50)15(3)26(13)36-31-37-30(33)38-32(39-31)51-16-8-10-17(11-9-16)52(42,43)44/h4-12,35H,34H2,1-3H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,36,37,38,39)
InChIKey
QECGUTSSKABWFV-UHFFFAOYSA-N
Compound name
1-amino-4-[3-[[4-chloro-6-(4-sulfophenoxy)-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
1
Annotation Hits

0
References

0
Patents

816.0381 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.04538 244.9
[M+Na]+ 839.02732 259.0
[M-H]- 815.03082 244.7
[M+NH4]+ 834.07192 250.4
[M+K]+ 855.00126 241.4
[M+H-H2O]+ 799.03536 231.8
[M+HCOO]- 861.03630 251.9
[M+CH3COO]- 875.05195 255.3
[M+Na-2H]- 837.01277 262.0
[M]+ 816.03755 279.9
[M]- 816.03865 279.9
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.