PubChemLite - Withanone (C28H38O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)C

InChI

InChI=1S/C28H38O6/c1-14-13-19(33-24(30)15(14)2)16(3)27(31)12-9-17-21-18(8-11-25(17,27)4)26(5)20(29)7-6-10-28(26,32)23-22(21)34-23/h6-7,16-19,21-23,31-32H,8-13H2,1-5H3/t16-,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1

InChIKey

FAZIYUIDUNHZRG-PCTWTJKKSA-N

Compound name

(1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,15-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-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	209.5
[M+Na]+	493.25607	220.2
[M+NH4]+	488.30067	222.7
[M+K]+	509.23001	211.2
[M-H]-	469.25957	221.9
[M+Na-2H]-	491.24152	213.7
[M]+	470.26630	216.4
[M]-	470.26740	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.27413

209.5

[M+Na]+

493.25607

220.2

[M+NH4]+

488.30067

222.7

[M+K]+

509.23001

211.2

[M-H]-

469.25957

221.9

[M+Na-2H]-

491.24152

213.7

[M]+

470.26630

216.4

[M]-

470.26740

216.4

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

Withanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe