3-[[(1r,4ar,7r)-1,4a,7-trimethyl-7-vinyl-3,4,6,8,8a,9,10,10a-octahydro-2h-phenanthren-1-yl]methoxy]-3-oxo-propanoic acid (C23H34O4)

Structural Information

Molecular Formula

SMILES

C[C@]1(CCC[C@@]2(C1CCC3C2=CC[C@@](C3)(C)C=C)C)COC(=O)CC(=O)O

InChI

InChI=1S/C23H34O4/c1-5-21(2)12-9-17-16(14-21)7-8-18-22(3,10-6-11-23(17,18)4)15-27-20(26)13-19(24)25/h5,9,16,18H,1,6-8,10-15H2,2-4H3,(H,24,25)/t16?,18?,21-,22+,23+/m1/s1

InChIKey

ADRMEPMWXLEIKU-YVDDLQSZSA-N

Compound name

3-[[(1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid

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]+	375.252976	191.8
[M+Na]+	397.234918	195.3
[M-H]-	373.238424	193.4
[M+NH4]+	392.279523	210.7
[M+K]+	413.208858	191.4
[M+H-H2O]+	357.242960	185.9
[M+HCOO]-	419.243901	199.9
[M+CH3COO]-	433.259551	217.7
[M+Na-2H]-	395.220366	192.0
[M]+	374.24515142	188.3
[M]-	374.24624858	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.252976

191.8

[M+Na]+

397.234918

195.3

[M-H]-

373.238424

193.4

[M+NH4]+

392.279523

210.7

[M+K]+

413.208858

191.4

[M+H-H2O]+

357.242960

185.9

[M+HCOO]-

419.243901

199.9

[M+CH3COO]-

433.259551

217.7

[M+Na-2H]-

395.220366

192.0

[M]+

374.24515142

188.3

[M]-

374.24624858

188.3

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

3-[[(1r,4ar,7r)-1,4a,7-trimethyl-7-vinyl-3,4,6,8,8a,9,10,10a-octahydro-2h-phenanthren-1-yl]methoxy]-3-oxo-propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe