PubChemLite - Chembl6968 (C24H28O5)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(=O)[C@@H]([C@H](O4)C(C)C)C

InChI

InChI=1S/C24H28O5/c1-7-8-14-11-16(25)27-23-17(14)22-15(9-10-24(5,6)29-22)21-18(23)19(26)13(4)20(28-21)12(2)3/h9-13,20H,7-8H2,1-6H3/t13-,20+/m0/s1

InChIKey

ZLGZNDWMMMIYPD-RNODOKPDSA-N

Compound name

(16R,17R)-10,10,17-trimethyl-16-propan-2-yl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-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]+	397.20094	196.5
[M+Na]+	419.18288	206.6
[M-H]-	395.18638	205.0
[M+NH4]+	414.22748	209.6
[M+K]+	435.15682	206.0
[M+H-H2O]+	379.19092	188.1
[M+HCOO]-	441.19186	207.6
[M+CH3COO]-	455.20751	230.9
[M+Na-2H]-	417.16833	199.3
[M]+	396.19311	203.6
[M]-	396.19421	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.20094

196.5

[M+Na]+

419.18288

206.6

[M-H]-

395.18638

205.0

[M+NH4]+

414.22748

209.6

[M+K]+

435.15682

206.0

[M+H-H2O]+

379.19092

188.1

[M+HCOO]-

441.19186

207.6

[M+CH3COO]-

455.20751

230.9

[M+Na-2H]-

417.16833

199.3

[M]+

396.19311

203.6

[M]-

396.19421

203.6

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

Chembl6968

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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