PubChemLite - (18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-enyl) 2,2-dimethylpropanoate (C25H36O4)

Structural Information

Molecular Formula

SMILES

CC12CCC(CC1=CC(C3C2CCC4(C3C5CC5C4=O)C)O)OC(=O)C(C)(C)C

InChI

InChI=1S/C25H36O4/c1-23(2,3)22(28)29-14-6-8-24(4)13(10-14)11-18(26)19-17(24)7-9-25(5)20(19)15-12-16(15)21(25)27/h11,14-20,26H,6-10,12H2,1-5H3

InChIKey

MLROWSBVFNKEEF-UHFFFAOYSA-N

Compound name

(18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-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]+	401.26863	200.3
[M+Na]+	423.25057	207.1
[M-H]-	399.25407	204.2
[M+NH4]+	418.29517	215.6
[M+K]+	439.22451	201.8
[M+H-H2O]+	383.25861	196.4
[M+HCOO]-	445.25955	203.9
[M+CH3COO]-	459.27520	226.9
[M+Na-2H]-	421.23602	199.5
[M]+	400.26080	200.9
[M]-	400.26190	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.26863

200.3

[M+Na]+

423.25057

207.1

[M-H]-

399.25407

204.2

[M+NH4]+

418.29517

215.6

[M+K]+

439.22451

201.8

[M+H-H2O]+

383.25861

196.4

[M+HCOO]-

445.25955

203.9

[M+CH3COO]-

459.27520

226.9

[M+Na-2H]-

421.23602

199.5

[M]+

400.26080

200.9

[M]-

400.26190

200.9

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

(18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-enyl) 2,2-dimethylpropanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe