PubChemLite - Withaperuvin g (C28H38O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)C7C(C6)O7)C)O5)C)O)O)O)C

InChI

InChI=1S/C28H38O8/c1-13-10-18(35-22(30)14(13)2)25(5,31)28(33)9-8-26(32)16-11-19-27(36-19)12-17-20(34-17)21(29)24(27,4)15(16)6-7-23(26,28)3/h15-20,31-33H,6-12H2,1-5H3

InChIKey

FHBPSLRPQVOBMG-UHFFFAOYSA-N

Compound name

16-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-13,16-dihydroxy-2,17-dimethyl-5,9-dioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadecan-3-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	206.3
[M+Na]+	525.24590	212.2
[M-H]-	501.24940	212.3
[M+NH4]+	520.29050	211.8
[M+K]+	541.21984	217.3
[M+H-H2O]+	485.25394	205.2
[M+HCOO]-	547.25488	197.3
[M+CH3COO]-	561.27053	210.6
[M+Na-2H]-	523.23135	209.2
[M]+	502.25613	213.4
[M]-	502.25723	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.26396

206.3

[M+Na]+

525.24590

212.2

[M-H]-

501.24940

212.3

[M+NH4]+

520.29050

211.8

[M+K]+

541.21984

217.3

[M+H-H2O]+

485.25394

205.2

[M+HCOO]-

547.25488

197.3

[M+CH3COO]-

561.27053

210.6

[M+Na-2H]-

523.23135

209.2

[M]+

502.25613

213.4

[M]-

502.25723

213.4

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

Withaperuvin g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe