CID 501757

Phch2-o-co-val-(2r, 3s)-ahpba-phe-nh-ibu

Structural Information

Molecular Formula
C36H46N4O6
SMILES
CC(C)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C36H46N4O6/c1-24(2)22-37-33(42)30(21-27-16-10-6-11-17-27)39-35(44)32(41)29(20-26-14-8-5-9-15-26)38-34(43)31(25(3)4)40-36(45)46-23-28-18-12-7-13-19-28/h5-19,24-25,29-32,41H,20-23H2,1-4H3,(H,37,42)(H,38,43)(H,39,44)(H,40,45)/t29-,30-,31-,32+/m0/s1
InChIKey
HHJATPPJPFQTLD-RTNMLALUSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.34174 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.34902 253.8
[M+Na]+ 653.33096 245.1
[M-H]- 629.33446 258.3
[M+NH4]+ 648.37556 250.5
[M+K]+ 669.30490 245.9
[M+H-H2O]+ 613.33900 241.9
[M+HCOO]- 675.33994 266.4
[M+CH3COO]- 689.35559 275.4
[M+Na-2H]- 651.31641 245.1
[M]+ 630.34119 252.3
[M]- 630.34229 252.3
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

No patent data available for this compound.