PubChemLite - Myrrhanone a (C30H50O3)

Structural Information

Molecular Formula

SMILES

C/C(=C\CCC1[C@]2(CCC(=O)C([C@@H]2CC[C@@]1(C)O)(C)C)C)/CC/C=C(\C)/CC/C=C(\C)/CO

InChI

InChI=1S/C30H50O3/c1-22(13-9-15-24(3)21-31)11-8-12-23(2)14-10-16-26-29(6)19-18-27(32)28(4,5)25(29)17-20-30(26,7)33/h11,14-15,25-26,31,33H,8-10,12-13,16-21H2,1-7H3/b22-11+,23-14+,24-15+/t25-,26?,29-,30+/m0/s1

InChIKey

DRLJOZRXEKMJSC-PAUBAIEHSA-N

Compound name

(4aS,6R,8aR)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-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]+	459.38328	215.3
[M+Na]+	481.36522	216.4
[M-H]-	457.36872	213.8
[M+NH4]+	476.40982	229.9
[M+K]+	497.33916	210.5
[M+H-H2O]+	441.37326	211.4
[M+HCOO]-	503.37420	220.5
[M+CH3COO]-	517.38985	235.6
[M+Na-2H]-	479.35067	208.6
[M]+	458.37545	212.9
[M]-	458.37655	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.38328

215.3

[M+Na]+

481.36522

216.4

[M-H]-

457.36872

213.8

[M+NH4]+

476.40982

229.9

[M+K]+

497.33916

210.5

[M+H-H2O]+

441.37326

211.4

[M+HCOO]-

503.37420

220.5

[M+CH3COO]-

517.38985

235.6

[M+Na-2H]-

479.35067

208.6

[M]+

458.37545

212.9

[M]-

458.37655

212.9

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

Myrrhanone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe