CID 5746681

T-butyloxycarbonyl-alanyl-prolinal

Structural Information

Molecular Formula
C13H22N2O4
SMILES
C[C@@H](C(=O)N1CCC[C@H]1C=O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H22N2O4/c1-9(14-12(18)19-13(2,3)4)11(17)15-7-5-6-10(15)8-16/h8-10H,5-7H2,1-4H3,(H,14,18)/t9-,10-/m0/s1
InChIKey
MHCFMRIMHHAGFY-UWVGGRQHSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

270.15796 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.16524 164.3
[M+Na]+ 293.14718 168.4
[M-H]- 269.15068 166.0
[M+NH4]+ 288.19178 180.7
[M+K]+ 309.12112 168.4
[M+H-H2O]+ 253.15522 158.1
[M+HCOO]- 315.15616 182.1
[M+CH3COO]- 329.17181 198.7
[M+Na-2H]- 291.13263 163.6
[M]+ 270.15741 164.6
[M]- 270.15851 164.6
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