PubChemLite - Chembl266050 (C23H28O5)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@H](C(O4)(C)C)C)O

InChI

InChI=1S/C23H28O5/c1-7-8-13-11-15(24)26-21-16(13)19-14(9-10-22(3,4)27-19)20-17(21)18(25)12(2)23(5,6)28-20/h9-12,18,25H,7-8H2,1-6H3/t12-,18+/m1/s1

InChIKey

JRIRWIZWQKILPT-XIKOKIGWSA-N

Compound name

(17R,18S)-18-hydroxy-10,10,16,16,17-pentamethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-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]+	385.20094	191.8
[M+Na]+	407.18288	203.2
[M-H]-	383.18638	199.5
[M+NH4]+	402.22748	207.1
[M+K]+	423.15682	202.4
[M+H-H2O]+	367.19092	183.8
[M+HCOO]-	429.19186	202.6
[M+CH3COO]-	443.20751	202.7
[M+Na-2H]-	405.16833	197.2
[M]+	384.19311	198.8
[M]-	384.19421	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.20094

191.8

[M+Na]+

407.18288

203.2

[M-H]-

383.18638

199.5

[M+NH4]+

402.22748

207.1

[M+K]+

423.15682

202.4

[M+H-H2O]+

367.19092

183.8

[M+HCOO]-

429.19186

202.6

[M+CH3COO]-

443.20751

202.7

[M+Na-2H]-

405.16833

197.2

[M]+

384.19311

198.8

[M]-

384.19421

198.8

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

Chembl266050

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe