PubChemLite - 2701-50-0 (C24H30O4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)C)OC(=O)C

InChI

InChI=1S/C24H30O4/c1-13(25)24(28-14(2)26)10-8-18-16-6-5-15-11-21(27)17-12-20(17)23(15,4)19(16)7-9-22(18,24)3/h5-6,11,16-20H,7-10,12H2,1-4H3/t16-,17+,18-,19-,20-,22-,23-,24-/m0/s1

InChIKey

ARUYPSAYKHCXNE-UQNNAPNASA-N

Compound name

[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] 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]+	383.22170	195.4
[M+Na]+	405.20364	203.7
[M-H]-	381.20714	201.0
[M+NH4]+	400.24824	213.3
[M+K]+	421.17758	199.1
[M+H-H2O]+	365.21168	190.5
[M+HCOO]-	427.21262	202.6
[M+CH3COO]-	441.22827	203.8
[M+Na-2H]-	403.18909	195.2
[M]+	382.21387	197.8
[M]-	382.21497	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.22170

195.4

[M+Na]+

405.20364

203.7

[M-H]-

381.20714

201.0

[M+NH4]+

400.24824

213.3

[M+K]+

421.17758

199.1

[M+H-H2O]+

365.21168

190.5

[M+HCOO]-

427.21262

202.6

[M+CH3COO]-

441.22827

203.8

[M+Na-2H]-

403.18909

195.2

[M]+

382.21387

197.8

[M]-

382.21497

197.8

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

2701-50-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe