CID 471541

Tert-butyl (2s)-1-(3-{(2s)-5-amino-2-[(phenylmethoxy)carbonylamino]pentanoylamino}(2s,3s)-2-hydroxy-4-phenylbutanoyl)pyrrolidine-2-carboxylate

Structural Information

Molecular Formula
C32H44N4O7
SMILES
CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCN)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C32H44N4O7/c1-32(2,3)43-30(40)26-17-11-19-36(26)29(39)27(37)25(20-22-12-6-4-7-13-22)34-28(38)24(16-10-18-33)35-31(41)42-21-23-14-8-5-9-15-23/h4-9,12-15,24-27,37H,10-11,16-21,33H2,1-3H3,(H,34,38)(H,35,41)/t24-,25-,26-,27-/m0/s1
InChIKey
JVHWCHGWEKWPOQ-FWEHEUNISA-N
Compound name
tert-butyl (2S)-1-[(2S,3S)-3-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.321 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.32828 240.6
[M+Na]+ 619.31022 234.1
[M-H]- 595.31372 244.7
[M+NH4]+ 614.35482 240.0
[M+K]+ 635.28416 234.5
[M+H-H2O]+ 579.31826 230.3
[M+HCOO]- 641.31920 251.5
[M+CH3COO]- 655.33485 262.5
[M+Na-2H]- 617.29567 233.2
[M]+ 596.32045 239.1
[M]- 596.32155 239.1
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.