Stemphyloxin i (C21H34O6)

Structural Information

Molecular Formula

SMILES

CC[C@@H](CO)[C@@H]1[C@]([C@H]2[C@@H](C[C@@](C[C@@H]2C(=O)[C@@]1(C)O)(C)O)C)(C)C(=O)/C=C\O

InChI

InChI=1S/C21H34O6/c1-6-13(11-23)17-20(4,15(24)7-8-22)16-12(2)9-19(3,26)10-14(16)18(25)21(17,5)27/h7-8,12-14,16-17,22-23,26-27H,6,9-11H2,1-5H3/b8-7-/t12-,13+,14+,16+,17-,19-,20-,21+/m1/s1

InChIKey

YRECHDUAXCBBOZ-HOCCXODSSA-N

Compound name

(2S,3R,4R,4aS,5R,7R,8aS)-2,7-dihydroxy-3-[(2R)-1-hydroxybutan-2-yl]-4-[(Z)-3-hydroxyprop-2-enoyl]-2,4,5,7-tetramethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-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]+	383.242806	186.8
[M+Na]+	405.224748	192.1
[M-H]-	381.228254	184.9
[M+NH4]+	400.269353	203.5
[M+K]+	421.198688	188.9
[M+H-H2O]+	365.232790	185.1
[M+HCOO]-	427.233731	193.2
[M+CH3COO]-	441.249381	215.6
[M+Na-2H]-	403.210196	184.7
[M]+	382.23498142	184.8
[M]-	382.23607858	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.242806

186.8

[M+Na]+

405.224748

192.1

[M-H]-

381.228254

184.9

[M+NH4]+

400.269353

203.5

[M+K]+

421.198688

188.9

[M+H-H2O]+

365.232790

185.1

[M+HCOO]-

427.233731

193.2

[M+CH3COO]-

441.249381

215.6

[M+Na-2H]-

403.210196

184.7

[M]+

382.23498142

184.8

[M]-

382.23607858

184.8

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

Stemphyloxin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe