PubChemLite - 10beta,14beta-dihydroxytaxa-4(20),11-dien-5alpha-yl acetate (C22H34O4)

Structural Information

Molecular Formula

SMILES

CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C(C1)O)OC(=O)C)C)O

InChI

InChI=1S/C22H34O4/c1-12-9-17(24)16-10-15-13(2)19(26-14(3)23)7-8-22(15,6)11-18(25)20(12)21(16,4)5/h15-19,24-25H,2,7-11H2,1,3-6H3/t15-,16-,17?,18+,19+,22+/m1/s1

InChIKey

KHXOPJUQEGBFTQ-UTICLMQXSA-N

Compound name

[(1S,3S,5S,8S,10S)-10,14-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

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]+	363.25298	197.8
[M+Na]+	385.23492	202.1
[M-H]-	361.23842	198.0
[M+NH4]+	380.27952	205.9
[M+K]+	401.20886	200.6
[M+H-H2O]+	345.24296	194.0
[M+HCOO]-	407.24390	200.1
[M+CH3COO]-	421.25955	237.5
[M+Na-2H]-	383.22037	192.5
[M]+	362.24515	195.9
[M]-	362.24625	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.25298

197.8

[M+Na]+

385.23492

202.1

[M-H]-

361.23842

198.0

[M+NH4]+

380.27952

205.9

[M+K]+

401.20886

200.6

[M+H-H2O]+

345.24296

194.0

[M+HCOO]-

407.24390

200.1

[M+CH3COO]-

421.25955

237.5

[M+Na-2H]-

383.22037

192.5

[M]+

362.24515

195.9

[M]-

362.24625

195.9

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

10beta,14beta-dihydroxytaxa-4(20),11-dien-5alpha-yl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe