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]+	415.284276	200.8
[M+Na]+	437.266218	206.5
[M-H]-	413.269724	205.3
[M+NH4]+	432.310823	214.3
[M+K]+	453.240158	202.0
[M+H-H2O]+	397.274260	194.4
[M+HCOO]-	459.275201	209.7
[M+CH3COO]-	473.290851	227.2
[M+Na-2H]-	435.251666	197.8
[M]+	414.27645142	199.3
[M]-	414.27754858	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.284276

200.8

[M+Na]+

437.266218

206.5

[M-H]-

413.269724

205.3

[M+NH4]+

432.310823

214.3

[M+K]+

453.240158

202.0

[M+H-H2O]+

397.274260

194.4

[M+HCOO]-

459.275201

209.7

[M+CH3COO]-

473.290851

227.2

[M+Na-2H]-

435.251666

197.8

[M]+

414.27645142

199.3

[M]-

414.27754858

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