(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]+	392.243146	190.6
[M+Na]+	414.225088	196.4
[M-H]-	390.228594	195.0
[M+NH4]+	409.269693	205.4
[M+K]+	430.199028	194.1
[M+H-H2O]+	374.233130	187.0
[M+HCOO]-	436.234071	193.9
[M+CH3COO]-	450.249721	225.5
[M+Na-2H]-	412.210536	190.5
[M]+	391.23532142	190.0
[M]-	391.23641858	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.243146

190.6

[M+Na]+

414.225088

196.4

[M-H]-

390.228594

195.0

[M+NH4]+

409.269693

205.4

[M+K]+

430.199028

194.1

[M+H-H2O]+

374.233130

187.0

[M+HCOO]-

436.234071

193.9

[M+CH3COO]-

450.249721

225.5

[M+Na-2H]-

412.210536

190.5

[M]+

391.23532142

190.0

[M]-

391.23641858

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

Patent stripe