CID 90368

24124-40-1

Structural Information

Molecular Formula
C23H21N3O8S2
SMILES
CC1=C(C(=C(C(=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)C)S(=O)(=O)O)C)N
InChI
InChI=1S/C23H21N3O8S2/c1-9-18(24)10(2)23(36(32,33)34)11(3)20(9)26-14-8-15(35(29,30)31)19(25)17-16(14)21(27)12-6-4-5-7-13(12)22(17)28/h4-8,26H,24-25H2,1-3H3,(H,29,30,31)(H,32,33,34)
InChIKey
LQWXDEOZWGMSAR-UHFFFAOYSA-N
Compound name
1-amino-4-(3-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

62
Patents

531.077 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.08428 219.6
[M+Na]+ 554.06622 228.5
[M+NH4]+ 549.11082 222.1
[M+K]+ 570.04016 222.8
[M-H]- 530.06972 220.9
[M+Na-2H]- 552.05167 221.7
[M]+ 531.07645 221.8
[M]- 531.07755 221.8
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