Pollinastanol (C28H48O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5)O)C)C

InChI

InChI=1S/C28H48O/c1-19(2)7-6-8-20(3)23-12-13-26(5)24-10-9-21-17-22(29)11-14-27(21)18-28(24,27)16-15-25(23,26)4/h19-24,29H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25-,26+,27-,28+/m1/s1

InChIKey

HXQRIQXPGMPSRW-WVVGHYSUSA-N

Compound name

(1S,3R,6S,8S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylheptan-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]+	401.377776	203.0
[M+Na]+	423.359718	205.7
[M-H]-	399.363224	206.7
[M+NH4]+	418.404323	220.4
[M+K]+	439.333658	201.5
[M+H-H2O]+	383.367760	197.1
[M+HCOO]-	445.368701	204.5
[M+CH3COO]-	459.384351	208.4
[M+Na-2H]-	421.345166	199.2
[M]+	400.36995142	199.7
[M]-	400.37104858	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.377776

203.0

[M+Na]+

423.359718

205.7

[M-H]-

399.363224

206.7

[M+NH4]+

418.404323

220.4

[M+K]+

439.333658

201.5

[M+H-H2O]+

383.367760

197.1

[M+HCOO]-

445.368701

204.5

[M+CH3COO]-

459.384351

208.4

[M+Na-2H]-

421.345166

199.2

[M]+

400.36995142

199.7

[M]-

400.37104858

199.7

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

Pollinastanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe