PubChemLite - Nf 00659a(sub 1) (C36H52O7)

Structural Information

Molecular Formula

SMILES

CCC(C)/C=C/C=C/C(=O)OC1CCC2(C(CCC3(C2CC(C(=C)C3CC4=C(C(=C(OC4=O)C)C)O)O)C)OC1(C)C)C

InChI

InChI=1S/C36H52O7/c1-10-21(2)13-11-12-14-31(38)42-29-15-18-36(9)28-20-27(37)23(4)26(19-25-32(39)22(3)24(5)41-33(25)40)35(28,8)17-16-30(36)43-34(29,6)7/h11-14,21,26-30,37,39H,4,10,15-20H2,1-3,5-9H3/b13-11+,14-12+

InChIKey

GLJUDWCQRLSFDX-PHEQNACWSA-N

Compound name

[10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E)-6-methylocta-2,4-dienoate

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]+	597.37858	238.4
[M+Na]+	619.36052	241.4
[M-H]-	595.36402	244.1
[M+NH4]+	614.40512	245.4
[M+K]+	635.33446	242.5
[M+H-H2O]+	579.36856	232.2
[M+HCOO]-	641.36950	239.4
[M+CH3COO]-	655.38515	261.5
[M+Na-2H]-	617.34597	232.3
[M]+	596.37075	237.5
[M]-	596.37185	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.37858

238.4

[M+Na]+

619.36052

241.4

[M-H]-

595.36402

244.1

[M+NH4]+

614.40512

245.4

[M+K]+

635.33446

242.5

[M+H-H2O]+

579.36856

232.2

[M+HCOO]-

641.36950

239.4

[M+CH3COO]-

655.38515

261.5

[M+Na-2H]-

617.34597

232.3

[M]+

596.37075

237.5

[M]-

596.37185

237.5

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

Nf 00659a(sub 1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe