CID 10958189

Iprovalicarb

Structural Information

Molecular Formula
C18H28N2O3
SMILES
CC1=CC=C(C=C1)C(C)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C
InChI
InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1
InChIKey
NWUWYYSKZYIQAE-WMCAAGNKSA-N
Compound name
propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

12
References

1774
Patents

320.21 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.21728 180.2
[M+Na]+ 343.19922 186.7
[M+NH4]+ 338.24382 184.8
[M+K]+ 359.17316 183.8
[M-H]- 319.20272 180.4
[M+Na-2H]- 341.18467 182.0
[M]+ 320.20945 180.6
[M]- 320.21055 180.6
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