PubChemLite - Lup-20(29)-ene (C30H50)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H50/c1-20(2)21-12-16-27(5)18-19-29(7)22(25(21)27)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23-,24+,25+,27+,28-,29+,30+/m0/s1

InChIKey

CMMUMPUVMQKMLU-VIUFNMEASA-N

Compound name

(1R,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene

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]+	411.39855	207.2
[M+Na]+	433.38049	211.0
[M-H]-	409.38399	210.3
[M+NH4]+	428.42509	232.5
[M+K]+	449.35443	202.5
[M+H-H2O]+	393.38853	197.5
[M+HCOO]-	455.38947	208.0
[M+CH3COO]-	469.40512	212.7
[M+Na-2H]-	431.36594	202.4
[M]+	410.39072	197.0
[M]-	410.39182	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.39855

207.2

[M+Na]+

433.38049

211.0

[M-H]-

409.38399

210.3

[M+NH4]+

428.42509

232.5

[M+K]+

449.35443

202.5

[M+H-H2O]+

393.38853

197.5

[M+HCOO]-

455.38947

208.0

[M+CH3COO]-

469.40512

212.7

[M+Na-2H]-

431.36594

202.4

[M]+

410.39072

197.0

[M]-

410.39182

197.0

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

Lup-20(29)-ene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe