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

5
Patents

346.18927 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.19655 184.4
[M+Na]+ 369.17849 187.0
[M-H]- 345.18199 188.8
[M+NH4]+ 364.22309 197.2
[M+K]+ 385.15243 185.2
[M+H-H2O]+ 329.18653 176.4
[M+HCOO]- 391.18747 201.6
[M+CH3COO]- 405.20312 212.3
[M+Na-2H]- 367.16394 183.1
[M]+ 346.18872 184.4
[M]- 346.18982 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