PubChemLite - Myrrhanol a (C30H52O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H52O3/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/h11,14-15,25-27,31-33H,8-10,12-13,16-21H2,1-7H3/b22-11+,23-14+,24-15+/t25-,26?,27-,29-,30+/m0/s1

InChIKey

KKOJENOIJUTRDK-FHILKHTASA-N

Compound name

(2R,4aR,6S,8aS)-1-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol

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]+	461.39891	218.1
[M+Na]+	483.38085	218.5
[M-H]-	459.38435	215.2
[M+NH4]+	478.42545	232.0
[M+K]+	499.35479	212.4
[M+H-H2O]+	443.38889	214.5
[M+HCOO]-	505.38983	221.5
[M+CH3COO]-	519.40548	234.1
[M+Na-2H]-	481.36630	210.8
[M]+	460.39108	214.5
[M]-	460.39218	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.39891

218.1

[M+Na]+

483.38085

218.5

[M-H]-

459.38435

215.2

[M+NH4]+

478.42545

232.0

[M+K]+

499.35479

212.4

[M+H-H2O]+

443.38889

214.5

[M+HCOO]-

505.38983

221.5

[M+CH3COO]-

519.40548

234.1

[M+Na-2H]-

481.36630

210.8

[M]+

460.39108

214.5

[M]-

460.39218

214.5

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

Myrrhanol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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