PubChemLite - Methyl hydroxy-dimethyl-oxo-[?]carboxylate (C21H30O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3C(C1CC[C@@H]2O)CC[C@]45[C@@]3(CC(C(=O)[C@H]4O5)C(=O)OC)C

InChI

InChI=1S/C21H30O5/c1-19-8-7-14-11(13(19)4-5-15(19)22)6-9-21-17(26-21)16(23)12(18(24)25-3)10-20(14,21)2/h11-15,17,22H,4-10H2,1-3H3/t11?,12?,13?,14?,15-,17+,19-,20+,21+/m0/s1

InChIKey

HOAXCALWNZDPTE-VZYDJABZSA-N

Compound name

methyl (2R,6S,8S,15S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carboxylate

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]+	363.21660	186.0
[M+Na]+	385.19854	193.3
[M-H]-	361.20204	191.5
[M+NH4]+	380.24314	202.6
[M+K]+	401.17248	190.9
[M+H-H2O]+	345.20658	181.7
[M+HCOO]-	407.20752	190.3
[M+CH3COO]-	421.22317	194.4
[M+Na-2H]-	383.18399	187.1
[M]+	362.20877	186.9
[M]-	362.20987	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.21660

186.0

[M+Na]+

385.19854

193.3

[M-H]-

361.20204

191.5

[M+NH4]+

380.24314

202.6

[M+K]+

401.17248

190.9

[M+H-H2O]+

345.20658

181.7

[M+HCOO]-

407.20752

190.3

[M+CH3COO]-

421.22317

194.4

[M+Na-2H]-

383.18399

187.1

[M]+

362.20877

186.9

[M]-

362.20987

186.9

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

Methyl hydroxy-dimethyl-oxo-[?]carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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