CID 3063136

T-butyloxycarbonyl-phenylalanyl-prolinal

Structural Information

Molecular Formula
C19H26N2O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C=O
InChI
InChI=1S/C19H26N2O4/c1-19(2,3)25-18(24)20-16(12-14-8-5-4-6-9-14)17(23)21-11-7-10-15(21)13-22/h4-6,8-9,13,15-16H,7,10-12H2,1-3H3,(H,20,24)/t15-,16-/m0/s1
InChIKey
STYWSBHYWCUVFQ-HOTGVXAUSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

346.18927 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.196546 184.4
[M+Na]+ 369.178488 187.0
[M-H]- 345.181994 188.8
[M+NH4]+ 364.223093 197.2
[M+K]+ 385.152428 185.2
[M+H-H2O]+ 329.186530 176.4
[M+HCOO]- 391.187471 201.6
[M+CH3COO]- 405.203121 212.3
[M+Na-2H]- 367.163936 183.1
[M]+ 346.18872142 184.4
[M]- 346.18981858 184.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe