PubChemLite - Eupha-7,9(11)-dien-3beta-ol (C30H48O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C

InChI

InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,15,21-22,25-26,31H,9,11,13-14,16-19H2,1-8H3/t21-,22+,25+,26+,28-,29+,30-/m1/s1

InChIKey

ZBFPGLKEWSMWSG-WZLOIPHISA-N

Compound name

(3S,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	425.37778	210.1
[M+Na]+	447.35972	214.6
[M-H]-	423.36322	212.4
[M+NH4]+	442.40432	232.4
[M+K]+	463.33366	207.1
[M+H-H2O]+	407.36776	203.8
[M+HCOO]-	469.36870	215.0
[M+CH3COO]-	483.38435	232.9
[M+Na-2H]-	445.34517	205.7
[M]+	424.36995	206.1
[M]-	424.37105	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.37778

210.1

[M+Na]+

447.35972

214.6

[M-H]-

423.36322

212.4

[M+NH4]+

442.40432

232.4

[M+K]+

463.33366

207.1

[M+H-H2O]+

407.36776

203.8

[M+HCOO]-

469.36870

215.0

[M+CH3COO]-

483.38435

232.9

[M+Na-2H]-

445.34517

205.7

[M]+

424.36995

206.1

[M]-

424.37105

206.1

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

Eupha-7,9(11)-dien-3beta-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe