CID 208854

Doreptide

Structural Information

Molecular Formula
C17H24N4O3
SMILES
CC[C@@](C1=CC=CC=C1)(C(=O)NCC(=O)N)NC(=O)[C@@H]2CCCN2
InChI
InChI=1S/C17H24N4O3/c1-2-17(12-7-4-3-5-8-12,16(24)20-11-14(18)22)21-15(23)13-9-6-10-19-13/h3-5,7-8,13,19H,2,6,9-11H2,1H3,(H2,18,22)(H,20,24)(H,21,23)/t13-,17+/m0/s1
InChIKey
ZALQKBPFOWAOHH-SUMWQHHRSA-N
Compound name
(2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-2-phenylbutan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

332.18484 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.192116 177.7
[M+Na]+ 355.174058 177.7
[M-H]- 331.177564 179.9
[M+NH4]+ 350.218663 188.8
[M+K]+ 371.147998 175.0
[M+H-H2O]+ 315.182100 169.1
[M+HCOO]- 377.183041 195.2
[M+CH3COO]- 391.198691 212.1
[M+Na-2H]- 353.159506 177.8
[M]+ 332.18429142 170.9
[M]- 332.18538858 170.9
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