CID 146382

Ecamsule

Structural Information

Molecular Formula
C28H34O8S2
SMILES
CC1(C2CCC1(C(=O)C2=CC3=CC=C(C=C3)C=C4C5CCC(C4=O)(C5(C)C)CS(=O)(=O)O)CS(=O)(=O)O)C
InChI
InChI=1S/C28H34O8S2/c1-25(2)21-9-11-27(25,15-37(31,32)33)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(34,35)36/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32,33)(H,34,35,36)
InChIKey
HEAHZSUCFKFERC-UHFFFAOYSA-N
Compound name
[3-[[4-[[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

24
References

14502
Patents

562.1695 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.17678 221.9
[M+Na]+ 585.15872 223.1
[M+NH4]+ 580.20332 229.8
[M+K]+ 601.13266 217.5
[M-H]- 561.16222 217.7
[M+Na-2H]- 583.14417 224.3
[M]+ 562.16895 221.8
[M]- 562.17005 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

literature stripe

Patent stripe

patents stripe