PubChemLite - Chembl4159475 (C20H32O6)

Structural Information

Molecular Formula

SMILES

C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H]([C@H]5[C@@H](C4(C)C)O5)[C@]([C@@H]2CC[C@@]1(C3)O)(C)O)O)O)O

InChI

InChI=1S/C20H32O6/c1-15(2)14-12(26-14)13-17(4,23)10-5-6-19(24)9-18(10,8-16(19,3)22)7-11(21)20(13,15)25/h10-14,21-25H,5-9H2,1-4H3/t10-,11+,12-,13-,14-,16+,17+,18+,19-,20+/m0/s1

InChIKey

OLAASNFHOFRKFK-VJLQSSEQSA-N

Compound name

(1R,3R,4R,6R,8S,9S,10R,11R,14S,15R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,14,15-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]+	369.22716	179.2
[M+Na]+	391.20910	188.6
[M-H]-	367.21260	181.5
[M+NH4]+	386.25370	199.5
[M+K]+	407.18304	184.6
[M+H-H2O]+	351.21714	179.6
[M+HCOO]-	413.21808	179.4
[M+CH3COO]-	427.23373	187.2
[M+Na-2H]-	389.19455	184.1
[M]+	368.21933	180.7
[M]-	368.22043	180.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.22716

179.2

[M+Na]+

391.20910

188.6

[M-H]-

367.21260

181.5

[M+NH4]+

386.25370

199.5

[M+K]+

407.18304

184.6

[M+H-H2O]+

351.21714

179.6

[M+HCOO]-

413.21808

179.4

[M+CH3COO]-

427.23373

187.2

[M+Na-2H]-

389.19455

184.1

[M]+

368.21933

180.7

[M]-

368.22043

180.7

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

Chembl4159475

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe