CID 10062714

1-(phenylmethyl)cyclopentyl[(1s)-1-formylpentyl]carbamate

Structural Information

Molecular Formula
C19H27NO3
SMILES
CCCC[C@@H](C=O)NC(=O)OC1(CCCC1)CC2=CC=CC=C2
InChI
InChI=1S/C19H27NO3/c1-2-3-11-17(15-21)20-18(22)23-19(12-7-8-13-19)14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3,(H,20,22)/t17-/m0/s1
InChIKey
ONABDOMWRCXLPX-KRWDZBQOSA-N
Compound name
(1-benzylcyclopentyl) N-[(2S)-1-oxohexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

317.1991 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.20638 180.0
[M+Na]+ 340.18832 182.2
[M-H]- 316.19182 185.1
[M+NH4]+ 335.23292 197.0
[M+K]+ 356.16226 179.4
[M+H-H2O]+ 300.19636 172.5
[M+HCOO]- 362.19730 200.6
[M+CH3COO]- 376.21295 206.8
[M+Na-2H]- 338.17377 180.1
[M]+ 317.19855 179.7
[M]- 317.19965 179.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe