CID 23647361

N-({(2s,3s)-3-[(benzylamino)carbonyl]oxiran-2-yl}carbonyl)-l-isoleucyl-l-proline

Structural Information

Molecular Formula
C22H29N3O6
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]2[C@H](O2)C(=O)NCC3=CC=CC=C3
InChI
InChI=1S/C22H29N3O6/c1-3-13(2)16(21(28)25-11-7-10-15(25)22(29)30)24-20(27)18-17(31-18)19(26)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-18H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)/t13-,15-,16-,17-,18-/m0/s1
InChIKey
MERYMLLGRCNRKE-HILJTLORSA-N
Compound name
(2S)-1-[(2S,3S)-2-[[(2S,3S)-3-(benzylcarbamoyl)oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

431.20563 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.21291 196.2
[M+Na]+ 454.19485 197.8
[M-H]- 430.19835 203.4
[M+NH4]+ 449.23945 198.4
[M+K]+ 470.16879 195.5
[M+H-H2O]+ 414.20289 188.6
[M+HCOO]- 476.20383 210.8
[M+CH3COO]- 490.21948 232.5
[M+Na-2H]- 452.18030 191.1
[M]+ 431.20508 198.4
[M]- 431.20618 198.4
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

No patent data available for this compound.