Dtxsid801036464 (C25H36O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C[C@]1(C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3[C@@H]5C[C@@H]5C4=O)C)O)OC(=O)C(C)(C)C

InChI

InChI=1S/C25H36O4/c1-22(2,3)21(27)29-14-6-10-24(5)18-8-9-23(4)19(16-12-17(16)20(23)26)15(18)7-11-25(24,28)13-14/h7,11,14-19,28H,6,8-10,12-13H2,1-5H3/t14-,15+,16+,17-,18-,19+,23-,24+,25-/m0/s1

InChIKey

FFDPCMQAAUBAQI-BDIDVDKGSA-N

Compound name

[(1R,2S,3S,5S,7S,10S,11R,14S,16R)-16-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-enyl] 2,2-dimethylpropanoate

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]+	401.268626	201.6
[M+Na]+	423.250568	208.6
[M-H]-	399.254074	205.4
[M+NH4]+	418.295173	218.5
[M+K]+	439.224508	204.1
[M+H-H2O]+	383.258610	197.8
[M+HCOO]-	445.259551	204.8
[M+CH3COO]-	459.275201	225.3
[M+Na-2H]-	421.236016	202.3
[M]+	400.26080142	202.4
[M]-	400.26189858	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.268626

201.6

[M+Na]+

423.250568

208.6

[M-H]-

399.254074

205.4

[M+NH4]+

418.295173

218.5

[M+K]+

439.224508

204.1

[M+H-H2O]+

383.258610

197.8

[M+HCOO]-

445.259551

204.8

[M+CH3COO]-

459.275201

225.3

[M+Na-2H]-

421.236016

202.3

[M]+

400.26080142

202.4

[M]-

400.26189858

202.4

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

Dtxsid801036464

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe