PubChemLite - Withaperuvin f (C28H38O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)(C2(CC=C3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)O5)C)O)C)O)O)C

InChI

InChI=1S/C28H38O8/c1-13-10-20(36-23(31)14(13)2)26(5,32)27(33)9-7-16-15-11-21-28(34)22(30)18(35-21)12-19(29)25(28,4)17(15)6-8-24(16,27)3/h7,15,17-18,20-22,30,32-34H,6,8-12H2,1-5H3

InChIKey

YZKXYOSYQKJNOD-UHFFFAOYSA-N

Compound name

7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadec-4-en-13-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]+	503.26396	214.8
[M+Na]+	525.24590	220.9
[M-H]-	501.24940	217.1
[M+NH4]+	520.29050	232.3
[M+K]+	541.21984	218.0
[M+H-H2O]+	485.25394	211.9
[M+HCOO]-	547.25488	210.8
[M+CH3COO]-	561.27053	220.4
[M+Na-2H]-	523.23135	216.6
[M]+	502.25613	214.8
[M]-	502.25723	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.26396

214.8

[M+Na]+

525.24590

220.9

[M-H]-

501.24940

217.1

[M+NH4]+

520.29050

232.3

[M+K]+

541.21984

218.0

[M+H-H2O]+

485.25394

211.9

[M+HCOO]-

547.25488

210.8

[M+CH3COO]-

561.27053

220.4

[M+Na-2H]-

523.23135

216.6

[M]+

502.25613

214.8

[M]-

502.25723

214.8

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

Withaperuvin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe