PubChemLite - Ecamsule (C28H34O8S2)

Structural Information

Molecular Formula

SMILES

CC1(C2(C(=O)/C(=C/C3=CC=C(C=C3)/C=C\4/C(=O)C5(C(C4CC5)(C)C)CS(=O)(=O)O)/C1CC2)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)/b19-13+,20-14+

InChIKey

HEAHZSUCFKFERC-IWGRKNQJSA-N

Compound name

[(3E)-3-[[4-[(E)-[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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	563.17678	229.2
[M+Na]+	585.15872	236.9
[M-H]-	561.16222	233.7
[M+NH4]+	580.20332	250.4
[M+K]+	601.13266	232.3
[M+H-H2O]+	545.16676	234.3
[M+HCOO]-	607.16770	230.9
[M+CH3COO]-	621.18335	239.6
[M+Na-2H]-	583.14417	234.6
[M]+	562.16895	239.1
[M]-	562.17005	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.17678

229.2

[M+Na]+

585.15872

236.9

[M-H]-

561.16222

233.7

[M+NH4]+

580.20332

250.4

[M+K]+

601.13266

232.3

[M+H-H2O]+

545.16676

234.3

[M+HCOO]-

607.16770

230.9

[M+CH3COO]-

621.18335

239.6

[M+Na-2H]-

583.14417

234.6

[M]+

562.16895

239.1

[M]-

562.17005

239.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ecamsule

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe