CID 10086055

Pareptide

Structural Information

Molecular Formula
C14H26N4O3
SMILES
CC(C)C[C@H](C(=O)NCC(=O)N)N(C)C(=O)[C@@H]1CCCN1
InChI
InChI=1S/C14H26N4O3/c1-9(2)7-11(13(20)17-8-12(15)19)18(3)14(21)10-5-4-6-16-10/h9-11,16H,4-8H2,1-3H3,(H2,15,19)(H,17,20)/t10-,11+/m0/s1
InChIKey
BXCQMQVEMFYKJC-WDEREUQCSA-N
Compound name
(2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

382
Patents

298.2005 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.207776 175.2
[M+Na]+ 321.189718 174.9
[M-H]- 297.193224 175.6
[M+NH4]+ 316.234323 188.6
[M+K]+ 337.163658 175.3
[M+H-H2O]+ 281.197760 167.0
[M+HCOO]- 343.198701 192.3
[M+CH3COO]- 357.214351 212.1
[M+Na-2H]- 319.175166 169.8
[M]+ 298.19995142 170.2
[M]- 298.20104858 170.2
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

patents stripe