CID 3063144

Acetyl-prolyl-prolinal

Structural Information

Molecular Formula
C12H18N2O3
SMILES
CC(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C=O
InChI
InChI=1S/C12H18N2O3/c1-9(16)13-6-3-5-11(13)12(17)14-7-2-4-10(14)8-15/h8,10-11H,2-7H2,1H3/t10-,11-/m0/s1
InChIKey
VYWPTUQVXFYSOU-QWRGUYRKSA-N
Compound name
(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

238.13174 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.13902 156.7
[M+Na]+ 261.12096 161.9
[M-H]- 237.12446 160.3
[M+NH4]+ 256.16556 174.8
[M+K]+ 277.09490 160.6
[M+H-H2O]+ 221.12900 149.4
[M+HCOO]- 283.12994 174.1
[M+CH3COO]- 297.14559 189.4
[M+Na-2H]- 259.10641 153.1
[M]+ 238.13119 153.5
[M]- 238.13229 153.5
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