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	241.5
[M+Na]+	619.36052	247.5
[M+NH4]+	614.40512	247.1
[M+K]+	635.33446	238.8
[M-H]-	595.36402	243.9
[M+Na-2H]-	617.34597	240.7
[M]+	596.37075	243.2
[M]-	596.37185	243.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.37858

241.5

[M+Na]+

619.36052

247.5

[M+NH4]+

614.40512

247.1

[M+K]+

635.33446

238.8

[M-H]-

595.36402

243.9

[M+Na-2H]-

617.34597

240.7

[M]+

596.37075

243.2

[M]-

596.37185

243.2

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