3-acetoxynorlupen-2-one (C31H50O3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C

InChI

InChI=1S/C31H50O3/c1-19(32)21-11-14-28(5)17-18-30(7)22(26(21)28)9-10-24-29(6)15-13-25(34-20(2)33)27(3,4)23(29)12-16-31(24,30)8/h21-26H,9-18H2,1-8H3/t21-,22+,23-,24+,25-,26+,28+,29-,30+,31+/m0/s1

InChIKey

CACUJZIALZRTTC-VOAUEXJWSA-N

Compound name

[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-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]+	471.383276	217.0
[M+Na]+	493.365218	220.8
[M-H]-	469.368724	219.9
[M+NH4]+	488.409823	240.0
[M+K]+	509.339158	214.7
[M+H-H2O]+	453.373260	209.1
[M+HCOO]-	515.374201	216.9
[M+CH3COO]-	529.389851	241.9
[M+Na-2H]-	491.350666	212.3
[M]+	470.37545142	211.1
[M]-	470.37654858	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.383276

217.0

[M+Na]+

493.365218

220.8

[M-H]-

469.368724

219.9

[M+NH4]+

488.409823

240.0

[M+K]+

509.339158

214.7

[M+H-H2O]+

453.373260

209.1

[M+HCOO]-

515.374201

216.9

[M+CH3COO]-

529.389851

241.9

[M+Na-2H]-

491.350666

212.3

[M]+

470.37545142

211.1

[M]-

470.37654858

211.1

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

3-acetoxynorlupen-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe