CID 164816

1324-53-4

Structural Information

Molecular Formula
C32H38N2O8S2
SMILES
CCCCCCCCCCCCC1=CC(=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H38N2O8S2/c1-2-3-4-5-6-7-8-9-10-11-14-21-17-18-24(26(19-21)43(37,38)39)34-25-20-27(44(40,41)42)30(33)29-28(25)31(35)22-15-12-13-16-23(22)32(29)36/h12-13,15-20,34H,2-11,14,33H2,1H3,(H,37,38,39)(H,40,41,42)
InChIKey
HCPHPBIMSCSUFT-UHFFFAOYSA-N
Compound name
1-amino-4-(4-dodecyl-2-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.207 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.21428 246.5
[M+Na]+ 665.19622 248.2
[M-H]- 641.19972 248.1
[M+NH4]+ 660.24082 246.9
[M+K]+ 681.17016 241.6
[M+H-H2O]+ 625.20426 237.2
[M+HCOO]- 687.20520 249.2
[M+CH3COO]- 701.22085 267.8
[M+Na-2H]- 663.18167 249.7
[M]+ 642.20645 253.5
[M]- 642.20755 253.5
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.