1807-15-4 (C25H34O6)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)OC(=O)C

InChI

InChI=1S/C25H34O6/c1-15(26)30-14-22(29)25(31-16(2)27)12-9-21-19-6-5-17-13-18(28)7-10-23(17,3)20(19)8-11-24(21,25)4/h13,19-21H,5-12,14H2,1-4H3/t19-,20+,21+,23+,24+,25+/m1/s1

InChIKey

IASNEQDWRXBECK-IHKKISOYSA-N

Compound name

[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-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]+	431.242806	202.9
[M+Na]+	453.224748	206.5
[M-H]-	429.228254	206.2
[M+NH4]+	448.269353	222.5
[M+K]+	469.198688	203.4
[M+H-H2O]+	413.232790	197.4
[M+HCOO]-	475.233731	209.8
[M+CH3COO]-	489.249381	229.1
[M+Na-2H]-	451.210196	200.8
[M]+	430.23498142	201.6
[M]-	430.23607858	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.242806

202.9

[M+Na]+

453.224748

206.5

[M-H]-

429.228254

206.2

[M+NH4]+

448.269353

222.5

[M+K]+

469.198688

203.4

[M+H-H2O]+

413.232790

197.4

[M+HCOO]-

475.233731

209.8

[M+CH3COO]-

489.249381

229.1

[M+Na-2H]-

451.210196

200.8

[M]+

430.23498142

201.6

[M]-

430.23607858

201.6

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

1807-15-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe