Ns00016503 (C24H34O6)

Structural Information

Molecular Formula

SMILES

CC1CC2C3CCC4CC(=O)C=CC4(C3C(CC2(C1(C(=O)COC(=O)C)O)C)O)C

InChI

InChI=1S/C24H34O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-22(15,3)21(17)19(27)11-23(18,4)24(13,29)20(28)12-30-14(2)25/h7-8,13,15,17-19,21,27,29H,5-6,9-12H2,1-4H3

InChIKey

VYDRQXWBVHHFMM-UHFFFAOYSA-N

Compound name

[2-(11,17-dihydroxy-10,13,16-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 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	199.0
[M+Na]+	441.224748	204.1
[M-H]-	417.228254	200.5
[M+NH4]+	436.269353	218.6
[M+K]+	457.198688	199.9
[M+H-H2O]+	401.232790	194.9
[M+HCOO]-	463.233731	204.0
[M+CH3COO]-	477.249381	225.1
[M+Na-2H]-	439.210196	197.0
[M]+	418.23498142	196.4
[M]-	418.23607858	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.242806

199.0

[M+Na]+

441.224748

204.1

[M-H]-

417.228254

200.5

[M+NH4]+

436.269353

218.6

[M+K]+

457.198688

199.9

[M+H-H2O]+

401.232790

194.9

[M+HCOO]-

463.233731

204.0

[M+CH3COO]-

477.249381

225.1

[M+Na-2H]-

439.210196

197.0

[M]+

418.23498142

196.4

[M]-

418.23607858

196.4

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

Ns00016503

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe