PubChemLite - Obtusifoliol (C30H50O)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C

InChI

InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1

InChIKey

MMNYKQIDRZNIKT-VSADUBDNSA-N

Compound name

(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-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	213.3
[M+Na]+	449.37539	215.1
[M-H]-	425.37889	214.7
[M+NH4]+	444.41999	233.3
[M+K]+	465.34933	208.3
[M+H-H2O]+	409.38343	207.4
[M+HCOO]-	471.38437	215.6
[M+CH3COO]-	485.40002	235.1
[M+Na-2H]-	447.36084	205.6
[M]+	426.38562	206.7
[M]-	426.38672	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

213.3

[M+Na]+

449.37539

215.1

[M-H]-

425.37889

214.7

[M+NH4]+

444.41999

233.3

[M+K]+

465.34933

208.3

[M+H-H2O]+

409.38343

207.4

[M+HCOO]-

471.38437

215.6

[M+CH3COO]-

485.40002

235.1

[M+Na-2H]-

447.36084

205.6

[M]+

426.38562

206.7

[M]-

426.38672

206.7

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

Obtusifoliol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe