CID 501780

Phch2-o-co-asn-(2s, 3s)-ahpba-pro-nh-ch-(c2h5)2

Structural Information

Molecular Formula
C32H43N5O7
SMILES
CCC(CC)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C32H43N5O7/c1-3-23(4-2)34-30(41)26-16-11-17-37(26)31(42)28(39)24(18-21-12-7-5-8-13-21)35-29(40)25(19-27(33)38)36-32(43)44-20-22-14-9-6-10-15-22/h5-10,12-15,23-26,28,39H,3-4,11,16-20H2,1-2H3,(H2,33,38)(H,34,41)(H,35,40)(H,36,43)/t24-,25-,26-,28-/m0/s1
InChIKey
KQXSXXWEDNELND-OBXRUURASA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-4-oxo-4-[(2S)-2-(pentan-3-ylcarbamoyl)pyrrolidin-1-yl]-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

609.3162 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.32348 242.8
[M+Na]+ 632.30542 234.7
[M-H]- 608.30892 246.6
[M+NH4]+ 627.35002 240.9
[M+K]+ 648.27936 235.8
[M+H-H2O]+ 592.31346 231.9
[M+HCOO]- 654.31440 254.4
[M+CH3COO]- 668.33005 269.4
[M+Na-2H]- 630.29087 232.7
[M]+ 609.31565 239.4
[M]- 609.31675 239.4
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.