PubChemLite - Stigmasta-4,22-dien-3-one (C29H46O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1

InChIKey

MKGZDUKUQPPHFM-LPJPOILFSA-N

Compound name

(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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]+	411.36214	210.8
[M+Na]+	433.34408	211.6
[M-H]-	409.34758	213.1
[M+NH4]+	428.38868	229.7
[M+K]+	449.31802	204.8
[M+H-H2O]+	393.35212	203.8
[M+HCOO]-	455.35306	215.2
[M+CH3COO]-	469.36871	232.3
[M+Na-2H]-	431.32953	203.0
[M]+	410.35431	203.8
[M]-	410.35541	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.36214

210.8

[M+Na]+

433.34408

211.6

[M-H]-

409.34758

213.1

[M+NH4]+

428.38868

229.7

[M+K]+

449.31802

204.8

[M+H-H2O]+

393.35212

203.8

[M+HCOO]-

455.35306

215.2

[M+CH3COO]-

469.36871

232.3

[M+Na-2H]-

431.32953

203.0

[M]+

410.35431

203.8

[M]-

410.35541

203.8

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

Stigmasta-4,22-dien-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe