PubChemLite - Sd112v492j (C23H36O4)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)OCC(CO)O)C

InChI

InChI=1S/C23H36O4/c1-15(2)16-6-8-19-17(12-16)7-9-20-22(19,3)10-5-11-23(20,4)21(26)27-14-18(25)13-24/h7,12,15,18-20,24-25H,5-6,8-11,13-14H2,1-4H3/t18?,19-,20+,22+,23+/m0/s1

InChIKey

HBKBEZURJSNABK-MWJPAGEPSA-N

Compound name

2,3-dihydroxypropyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

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]+	377.26863	194.9
[M+Na]+	399.25057	196.9
[M-H]-	375.25407	195.1
[M+NH4]+	394.29517	211.2
[M+K]+	415.22451	193.6
[M+H-H2O]+	359.25861	189.0
[M+HCOO]-	421.25955	201.5
[M+CH3COO]-	435.27520	217.6
[M+Na-2H]-	397.23602	193.1
[M]+	376.26080	191.3
[M]-	376.26190	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.26863

194.9

[M+Na]+

399.25057

196.9

[M-H]-

375.25407

195.1

[M+NH4]+

394.29517

211.2

[M+K]+

415.22451

193.6

[M+H-H2O]+

359.25861

189.0

[M+HCOO]-

421.25955

201.5

[M+CH3COO]-

435.27520

217.6

[M+Na-2H]-

397.23602

193.1

[M]+

376.26080

191.3

[M]-

376.26190

191.3

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

Sd112v492j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe