PubChemLite - Protostadienol (C30H50O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,23-26,31H,9,11-19H2,1-8H3/b22-21-/t23-,24-,25-,26-,28-,29-,30-/m0/s1

InChIKey

CKYVHRSYUPJCLG-PTZNGALWSA-N

Compound name

(3S,5R,8S,9S,10R,13S,14S,17Z)-4,4,8,10,14-pentamethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[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]+	427.39345	211.3
[M+Na]+	449.37539	214.2
[M-H]-	425.37889	212.7
[M+NH4]+	444.41999	233.3
[M+K]+	465.34933	206.4
[M+H-H2O]+	409.38343	205.4
[M+HCOO]-	471.38437	213.4
[M+CH3COO]-	485.40002	232.4
[M+Na-2H]-	447.36084	205.1
[M]+	426.38562	203.6
[M]-	426.38672	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

211.3

[M+Na]+

449.37539

214.2

[M-H]-

425.37889

212.7

[M+NH4]+

444.41999

233.3

[M+K]+

465.34933

206.4

[M+H-H2O]+

409.38343

205.4

[M+HCOO]-

471.38437

213.4

[M+CH3COO]-

485.40002

232.4

[M+Na-2H]-

447.36084

205.1

[M]+

426.38562

203.6

[M]-

426.38672

203.6

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

Protostadienol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe