CID 501741

Phch2ch2co-asn-(2s, 3s)-ahpba-pro-val-val-nh2

Structural Information

Molecular Formula
C38H53N7O8
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)CCC3=CC=CC=C3)O
InChI
InChI=1S/C38H53N7O8/c1-22(2)31(34(40)49)43-37(52)32(23(3)4)44-36(51)28-16-11-19-45(28)38(53)33(48)26(20-25-14-9-6-10-15-25)42-35(50)27(21-29(39)46)41-30(47)18-17-24-12-7-5-8-13-24/h5-10,12-15,22-23,26-28,31-33,48H,11,16-21H2,1-4H3,(H2,39,46)(H2,40,49)(H,41,47)(H,42,50)(H,43,52)(H,44,51)/t26-,27-,28-,31-,32-,33-/m0/s1
InChIKey
DZBZLNCPYFYBBE-FCXVSGRCSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

735.39557 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.40285 267.4
[M+Na]+ 758.38479 267.8
[M-H]- 734.38829 272.5
[M+NH4]+ 753.42939 270.9
[M+K]+ 774.35873 264.6
[M+H-H2O]+ 718.39283 243.7
[M+HCOO]- 780.39377 271.4
[M+CH3COO]- 794.40942 300.9
[M+Na-2H]- 756.37024 299.5
[M]+ 735.39502 311.0
[M]- 735.39612 311.0
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.