PubChemLite - Sculponeatin d (C20H26O6)

Structural Information

Molecular Formula

SMILES

CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@H](OC3)O)[C@@H]4CC[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C

InChI

InChI=1S/C20H26O6/c1-9-10-4-5-11-19(7-10,15(9)22)17(24)26-13-6-12(21)18(2,3)14-16(23)25-8-20(11,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,16+,19+,20-/m1/s1

InChIKey

MQOJPNKACWKUGI-UJBBOIRVSA-N

Compound name

(1S,4S,6S,8R,9S,12S,13S,16R)-6,9-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione

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]+	363.18022	180.8
[M+Na]+	385.16216	187.3
[M+NH4]+	380.20676	192.0
[M+K]+	401.13610	181.9
[M-H]-	361.16566	182.8
[M+Na-2H]-	383.14761	178.8
[M]+	362.17239	182.4
[M]-	362.17349	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.18022

180.8

[M+Na]+

385.16216

187.3

[M+NH4]+

380.20676

192.0

[M+K]+

401.13610

181.9

[M-H]-

361.16566

182.8

[M+Na-2H]-

383.14761

178.8

[M]+

362.17239

182.4

[M]-

362.17349

182.4

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

Sculponeatin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe