PubChemLite - Dammara-20,24-diene (C30H50)

Structural Information

Molecular Formula

SMILES

CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)C)C

InChI

InChI=1S/C30H50/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h11,23-26H,3,9-10,12-20H2,1-2,4-8H3/t23-,24-,25+,26-,28+,29-,30-/m1/s1

InChIKey

SEXOMBPXHYAKHY-YCJSVCQFSA-N

Compound name

(5S,8R,9R,10S,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

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	208.8
[M+Na]+	433.38049	211.1
[M-H]-	409.38399	211.2
[M+NH4]+	428.42509	231.7
[M+K]+	449.35443	203.3
[M+H-H2O]+	393.38853	201.7
[M+HCOO]-	455.38947	212.3
[M+CH3COO]-	469.40512	232.1
[M+Na-2H]-	431.36594	202.7
[M]+	410.39072	200.8
[M]-	410.39182	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.39855

208.8

[M+Na]+

433.38049

211.1

[M-H]-

409.38399

211.2

[M+NH4]+

428.42509

231.7

[M+K]+

449.35443

203.3

[M+H-H2O]+

393.38853

201.7

[M+HCOO]-

455.38947

212.3

[M+CH3COO]-

469.40512

232.1

[M+Na-2H]-

431.36594

202.7

[M]+

410.39072

200.8

[M]-

410.39182

200.8

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

Dammara-20,24-diene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe