Hydroxy-dimethyl-oxo-[?]carboxamide (C20H29NO4)

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)N)C

InChI

InChI=1S/C20H29NO4/c1-18-7-6-13-10(12(18)3-4-14(18)22)5-8-20-16(25-20)15(23)11(17(21)24)9-19(13,20)2/h10-14,16,22H,3-9H2,1-2H3,(H2,21,24)/t10?,11?,12?,13?,14-,16+,18-,19+,20+/m0/s1

InChIKey

PJPCXOXBOKWIJL-CVLUAWGWSA-N

Compound name

(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-carboxamide

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]+	348.21694	180.2
[M+Na]+	370.19888	187.4
[M-H]-	346.20238	185.2
[M+NH4]+	365.24348	197.0
[M+K]+	386.17282	184.3
[M+H-H2O]+	330.20692	176.3
[M+HCOO]-	392.20786	185.2
[M+CH3COO]-	406.22351	188.5
[M+Na-2H]-	368.18433	181.6
[M]+	347.20911	178.2
[M]-	347.21021	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

348.21694

180.2

[M+Na]+

370.19888

187.4

[M-H]-

346.20238

185.2

[M+NH4]+

365.24348

197.0

[M+K]+

386.17282

184.3

[M+H-H2O]+

330.20692

176.3

[M+HCOO]-

392.20786

185.2

[M+CH3COO]-

406.22351

188.5

[M+Na-2H]-

368.18433

181.6

[M]+

347.20911

178.2

[M]-

347.21021

178.2

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

Hydroxy-dimethyl-oxo-[?]carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe