PubChemLite - (carbamoyl-hydroxy-dimethyl-[?]yl) acetate (C22H33NO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H33NO5/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/h12-18,25H,4-10H2,1-3H3,(H2,23,26)/t12?,13-,14?,15?,16+,17-,18-,20+,21-,22-/m1/s1

InChIKey

ZPDFCBNCSHWULG-NFADDCCMSA-N

Compound name

[(2R,4R,5R,6R,8S,15S,16S)-4-carbamoyl-5-hydroxy-2,16-dimethyl-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]+	392.24315	190.6
[M+Na]+	414.22509	196.4
[M-H]-	390.22859	195.0
[M+NH4]+	409.26969	205.4
[M+K]+	430.19903	194.1
[M+H-H2O]+	374.23313	187.0
[M+HCOO]-	436.23407	193.9
[M+CH3COO]-	450.24972	225.5
[M+Na-2H]-	412.21054	190.5
[M]+	391.23532	190.0
[M]-	391.23642	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.24315

190.6

[M+Na]+

414.22509

196.4

[M-H]-

390.22859

195.0

[M+NH4]+

409.26969

205.4

[M+K]+

430.19903

194.1

[M+H-H2O]+

374.23313

187.0

[M+HCOO]-

436.23407

193.9

[M+CH3COO]-

450.24972

225.5

[M+Na-2H]-

412.21054

190.5

[M]+

391.23532

190.0

[M]-

391.23642

190.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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