PubChemLite - 42404-50-2 (C22H34N2O8)

Structural Information

Molecular Formula

SMILES

CC1(CC(CC(C1)(C)CNC(=O)OCCOC(=O)C=C)NC(=O)OCCOC(=O)C=C)C

InChI

InChI=1S/C22H34N2O8/c1-6-17(25)29-8-10-31-19(27)23-15-22(5)13-16(12-21(3,4)14-22)24-20(28)32-11-9-30-18(26)7-2/h6-7,16H,1-2,8-15H2,3-5H3,(H,23,27)(H,24,28)

InChIKey

IMSBADSIQBESPD-UHFFFAOYSA-N

Compound name

2-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylcarbamoyloxy]ethyl prop-2-enoate

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]+	455.23878	202.5
[M+Na]+	477.22072	203.5
[M-H]-	453.22422	203.7
[M+NH4]+	472.26532	225.1
[M+K]+	493.19466	203.9
[M+H-H2O]+	437.22876	197.1
[M+HCOO]-	499.22970	226.7
[M+CH3COO]-	513.24535	234.7
[M+Na-2H]-	475.20617	200.6
[M]+	454.23095	207.5
[M]-	454.23205	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.23878

202.5

[M+Na]+

477.22072

203.5

[M-H]-

453.22422

203.7

[M+NH4]+

472.26532

225.1

[M+K]+

493.19466

203.9

[M+H-H2O]+

437.22876

197.1

[M+HCOO]-

499.22970

226.7

[M+CH3COO]-

513.24535

234.7

[M+Na-2H]-

475.20617

200.6

[M]+

454.23095

207.5

[M]-

454.23205

207.5

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

42404-50-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe