PubChemLite - (carbamoyl-dimethyl-oxo-[?]yl) acetate (C22H31NO5)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CCC2[C@@]1(CCC3C2CC[C@]45[C@@]3(CC(C(=O)[C@H]4O5)C(=O)N)C)C

InChI

InChI=1S/C22H31NO5/c1-11(24)27-16-5-4-14-12-6-9-22-18(28-22)17(25)13(19(23)26)10-21(22,3)15(12)7-8-20(14,16)2/h12-16,18H,4-10H2,1-3H3,(H2,23,26)/t12?,13?,14?,15?,16-,18+,20-,21+,22+/m0/s1

InChIKey

GFDVPRRZNSAANS-SSKXOFSZSA-N

Compound name

[(2R,6S,8S,15S,16S)-4-carbamoyl-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate

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]+	390.22748	190.7
[M+Na]+	412.20942	197.0
[M-H]-	388.21292	196.4
[M+NH4]+	407.25402	206.1
[M+K]+	428.18336	194.9
[M+H-H2O]+	372.21746	186.7
[M+HCOO]-	434.21840	195.5
[M+CH3COO]-	448.23405	226.9
[M+Na-2H]-	410.19487	190.7
[M]+	389.21965	190.9
[M]-	389.22075	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.22748

190.7

[M+Na]+

412.20942

197.0

[M-H]-

388.21292

196.4

[M+NH4]+

407.25402

206.1

[M+K]+

428.18336

194.9

[M+H-H2O]+

372.21746

186.7

[M+HCOO]-

434.21840

195.5

[M+CH3COO]-

448.23405

226.9

[M+Na-2H]-

410.19487

190.7

[M]+

389.21965

190.9

[M]-

389.22075

190.9

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

(carbamoyl-dimethyl-oxo-[?]yl) acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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