CID 3017706

Einecs 266-453-3

Structural Information

Molecular Formula
C37H40N2O9S2
SMILES
CC1=CC(=C(C(=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)OC5=C(C=C(C=C5)C(C)(C)CC(C)(C)C)S(=O)(=O)O)C)S(=O)(=O)O)C
InChI
InChI=1S/C37H40N2O9S2/c1-19-15-20(2)35(50(45,46)47)21(3)32(19)39-25-17-27(31(38)30-29(25)33(40)23-11-9-10-12-24(23)34(30)41)48-26-14-13-22(16-28(26)49(42,43)44)37(7,8)18-36(4,5)6/h9-17,39H,18,38H2,1-8H3,(H,42,43,44)(H,45,46,47)
InChIKey
CUBRDDBWRBRJIH-UHFFFAOYSA-N
Compound name
3-[[4-amino-9,10-dioxo-3-[2-sulfo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

648
Patents

720.2175 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.22478 246.0
[M+Na]+ 743.20672 250.8
[M+NH4]+ 738.25132 248.3
[M+K]+ 759.18066 250.4
[M-H]- 719.21022 242.6
[M+Na-2H]- 741.19217 266.1
[M]+ 720.21695 246.5
[M]- 720.21805 246.5
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.