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]+ 736.402846 267.4
[M+Na]+ 758.384788 267.8
[M-H]- 734.388294 272.5
[M+NH4]+ 753.429393 270.9
[M+K]+ 774.358728 264.6
[M+H-H2O]+ 718.392830 243.7
[M+HCOO]- 780.393771 271.4
[M+CH3COO]- 794.409421 300.9
[M+Na-2H]- 756.370236 299.5
[M]+ 735.39502142 311.0
[M]- 735.39611858 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.