PubChemLite - Hydroxy-isopropyl-trimethyl-propyl-[?]one (C24H30O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H30O5/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/h9-13,19-20,26H,7-8H2,1-6H3/t13-,19-,20+/m0/s1

InChIKey

JLMSPBCWZNHEJD-QTJFZDIUSA-N

Compound name

(16R,17S,18S)-18-hydroxy-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-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]+	399.21660	199.0
[M+Na]+	421.19854	208.4
[M-H]-	397.20204	206.1
[M+NH4]+	416.24314	211.4
[M+K]+	437.17248	207.6
[M+H-H2O]+	381.20658	190.8
[M+HCOO]-	443.20752	208.4
[M+CH3COO]-	457.22317	229.3
[M+Na-2H]-	419.18399	201.3
[M]+	398.20877	205.1
[M]-	398.20987	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.21660

199.0

[M+Na]+

421.19854

208.4

[M-H]-

397.20204

206.1

[M+NH4]+

416.24314

211.4

[M+K]+

437.17248

207.6

[M+H-H2O]+

381.20658

190.8

[M+HCOO]-

443.20752

208.4

[M+CH3COO]-

457.22317

229.3

[M+Na-2H]-

419.18399

201.3

[M]+

398.20877

205.1

[M]-

398.20987

205.1

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

Hydroxy-isopropyl-trimethyl-propyl-[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe