PubChemLite - Mutilin (C20H32O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32O3/c1-6-18(4)11-15(22)19(5)12(2)7-9-20(13(3)17(18)23)10-8-14(21)16(19)20/h6,12-13,15-17,22-23H,1,7-11H2,2-5H3/t12-,13+,15-,16+,17+,18-,19+,20+/m1/s1

InChIKey

OBUUFWIMEGVAQS-JAFVRLMVSA-N

Compound name

(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one

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]+	321.24242	199.6
[M+Na]+	343.22436	201.7
[M+NH4]+	338.26896	202.6
[M+K]+	359.19830	197.4
[M-H]-	319.22786	199.4
[M+Na-2H]-	341.20981	198.4
[M]+	320.23459	199.9
[M]-	320.23569	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.24242

199.6

[M+Na]+

343.22436

201.7

[M+NH4]+

338.26896

202.6

[M+K]+

359.19830

197.4

[M-H]-

319.22786

199.4

[M+Na-2H]-

341.20981

198.4

[M]+

320.23459

199.9

[M]-

320.23569

199.9

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

Mutilin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe