PubChemLite - Ns00117588 (C24H34O6)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@](C4=CC(=O)C(C[C@]34C)O)(C)O)C)OC(=O)C

InChI

InChI=1S/C24H34O6/c1-13(25)24(30-14(2)26)9-7-17-15-11-23(5,29)20-10-18(27)19(28)12-21(20,3)16(15)6-8-22(17,24)4/h10,15-17,19,28-29H,6-9,11-12H2,1-5H3/t15-,16+,17+,19?,21-,22+,23-,24+/m1/s1

InChIKey

ORFMCUSRHZJDBM-DPSXXVMFSA-N

Compound name

[(6R,8R,9S,10R,13S,14S,17R)-17-acetyl-2,6-dihydroxy-6,10,13-trimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 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]+	419.24281	197.2
[M+Na]+	441.22475	203.6
[M-H]-	417.22825	199.1
[M+NH4]+	436.26935	218.8
[M+K]+	457.19869	199.5
[M+H-H2O]+	401.23279	193.6
[M+HCOO]-	463.23373	202.2
[M+CH3COO]-	477.24938	224.9
[M+Na-2H]-	439.21020	196.8
[M]+	418.23498	195.4
[M]-	418.23608	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.24281

197.2

[M+Na]+

441.22475

203.6

[M-H]-

417.22825

199.1

[M+NH4]+

436.26935

218.8

[M+K]+

457.19869

199.5

[M+H-H2O]+

401.23279

193.6

[M+HCOO]-

463.23373

202.2

[M+CH3COO]-

477.24938

224.9

[M+Na-2H]-

439.21020

196.8

[M]+

418.23498

195.4

[M]-

418.23608

195.4

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

Ns00117588

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe