PubChemLite - Cycloeucalenol (C30H50O)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CCC(=C)C(C)C)C

InChI

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

InChIKey

HUNLTIZKNQDZEI-PGFZVWMDSA-N

Compound name

(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-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	207.1
[M+Na]+	449.37539	209.7
[M-H]-	425.37889	210.6
[M+NH4]+	444.41999	223.6
[M+K]+	465.34933	205.1
[M+H-H2O]+	409.38343	202.1
[M+HCOO]-	471.38437	207.1
[M+CH3COO]-	485.40002	234.8
[M+Na-2H]-	447.36084	201.2
[M]+	426.38562	203.6
[M]-	426.38672	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

207.1

[M+Na]+

449.37539

209.7

[M-H]-

425.37889

210.6

[M+NH4]+

444.41999

223.6

[M+K]+

465.34933

205.1

[M+H-H2O]+

409.38343

202.1

[M+HCOO]-

471.38437

207.1

[M+CH3COO]-

485.40002

234.8

[M+Na-2H]-

447.36084

201.2

[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.

Cycloeucalenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe