CID 461041

(obz)ser-leu-asn-nh-1bz-2oxo(3-ph)pr

Structural Information

Molecular Formula
C36H45N5O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)CC2=CC=CC=C2)NC(=O)[C@H](COCC3=CC=CC=C3)N
InChI
InChI=1S/C36H45N5O6/c1-24(2)18-30(40-34(44)28(37)23-47-22-27-16-10-5-11-17-27)35(45)41-31(21-33(38)43)36(46)39-29(19-25-12-6-3-7-13-25)32(42)20-26-14-8-4-9-15-26/h3-17,24,28-31H,18-23,37H2,1-2H3,(H2,38,43)(H,39,46)(H,40,44)(H,41,45)/t28-,29-,30-,31-/m0/s1
InChIKey
NHBRKVCZUNMJDL-ORYMTKCHSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-oxo-1,4-diphenylbutan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

643.337 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.34428 255.5
[M+Na]+ 666.32622 246.5
[M-H]- 642.32972 260.2
[M+NH4]+ 661.37082 251.3
[M+K]+ 682.30016 247.4
[M+H-H2O]+ 626.33426 243.0
[M+HCOO]- 688.33520 269.5
[M+CH3COO]- 702.35085 282.5
[M+Na-2H]- 664.31167 246.1
[M]+ 643.33645 252.6
[M]- 643.33755 252.6
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.