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]+	419.242806	197.2
[M+Na]+	441.224748	203.6
[M-H]-	417.228254	199.1
[M+NH4]+	436.269353	218.8
[M+K]+	457.198688	199.5
[M+H-H2O]+	401.232790	193.6
[M+HCOO]-	463.233731	202.2
[M+CH3COO]-	477.249381	224.9
[M+Na-2H]-	439.210196	196.8
[M]+	418.23498142	195.4
[M]-	418.23607858	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.242806

197.2

[M+Na]+

441.224748

203.6

[M-H]-

417.228254

199.1

[M+NH4]+

436.269353

218.8

[M+K]+

457.198688

199.5

[M+H-H2O]+

401.232790

193.6

[M+HCOO]-

463.233731

202.2

[M+CH3COO]-

477.249381

224.9

[M+Na-2H]-

439.210196

196.8

[M]+

418.23498142

195.4

[M]-

418.23607858

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