PubChemLite - Withaferin a (C28H38O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO

InChI

InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1

InChIKey

DBRXOUCRJQVYJQ-CKNDUULBSA-N

Compound name

(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-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]+	471.27413	209.8
[M+Na]+	493.25607	220.5
[M+NH4]+	488.30067	221.7
[M+K]+	509.23001	213.1
[M-H]-	469.25957	222.6
[M+Na-2H]-	491.24152	213.0
[M]+	470.26630	216.6
[M]-	470.26740	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.27413

209.8

[M+Na]+

493.25607

220.5

[M+NH4]+

488.30067

221.7

[M+K]+

509.23001

213.1

[M-H]-

469.25957

222.6

[M+Na-2H]-

491.24152

213.0

[M]+

470.26630

216.6

[M]-

470.26740

216.6

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

Withaferin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe