PubChemLite - Leucothol b (C20H32O5)

Structural Information

Molecular Formula

SMILES

C[C@]1(C[C@@]23C[C@@]4([C@H](C[C@@H](C([C@@H]4O)(C)C)O)C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)O

InChI

InChI=1S/C20H32O5/c1-10-11-5-6-12-15(22)19(11,8-18(12,4)24)9-20(25)13(10)7-14(21)17(2,3)16(20)23/h11-16,21-25H,1,5-9H2,2-4H3/t11-,12+,13+,14-,15+,16-,18+,19+,20-/m0/s1

InChIKey

LBZHIHYQQXRTHW-ZNXXBGFSSA-N

Compound name

(1R,3S,4S,6S,8R,10S,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.03,8]hexadecane-3,4,6,14,16-pentol

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]+	353.23226	184.9
[M+Na]+	375.21420	192.2
[M-H]-	351.21770	182.9
[M+NH4]+	370.25880	208.1
[M+K]+	391.18814	185.8
[M+H-H2O]+	335.22224	182.6
[M+HCOO]-	397.22318	186.8
[M+CH3COO]-	411.23883	208.0
[M+Na-2H]-	373.19965	185.9
[M]+	352.22443	178.9
[M]-	352.22553	178.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.23226

184.9

[M+Na]+

375.21420

192.2

[M-H]-

351.21770

182.9

[M+NH4]+

370.25880

208.1

[M+K]+

391.18814

185.8

[M+H-H2O]+

335.22224

182.6

[M+HCOO]-

397.22318

186.8

[M+CH3COO]-

411.23883

208.0

[M+Na-2H]-

373.19965

185.9

[M]+

352.22443

178.9

[M]-

352.22553

178.9

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

Leucothol b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe