PubChemLite - Sartorypyrone f (C26H38O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=O)O1)C/C=C(\C)/CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)O

InChI

InChI=1S/C26H38O4/c1-16(7-10-19-21(27)15-18(3)30-24(19)29)8-11-20-17(2)9-12-22-25(4,5)23(28)13-14-26(20,22)6/h7,15,20,22-23,27-28H,2,8-14H2,1,3-6H3/b16-7+/t20-,22-,23-,26+/m0/s1

InChIKey

UCQLZQQYQRWQRU-KMZVNXNLSA-N

Compound name

3-[(E)-5-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-4-hydroxy-6-methylpyran-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]+	415.28428	200.8
[M+Na]+	437.26622	206.5
[M-H]-	413.26972	205.3
[M+NH4]+	432.31082	214.3
[M+K]+	453.24016	202.0
[M+H-H2O]+	397.27426	194.4
[M+HCOO]-	459.27520	209.7
[M+CH3COO]-	473.29085	227.2
[M+Na-2H]-	435.25167	197.8
[M]+	414.27645	199.3
[M]-	414.27755	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.28428

200.8

[M+Na]+

437.26622

206.5

[M-H]-

413.26972

205.3

[M+NH4]+

432.31082

214.3

[M+K]+

453.24016

202.0

[M+H-H2O]+

397.27426

194.4

[M+HCOO]-

459.27520

209.7

[M+CH3COO]-

473.29085

227.2

[M+Na-2H]-

435.25167

197.8

[M]+

414.27645

199.3

[M]-

414.27755

199.3

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

Sartorypyrone f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe