CID 470631

(3s)- and (3r)-3-(n-benzyloxycarbonyl)amino-2-keto-4-phenylbutyryl-l-prolyl-l-isoleucyl-l-glutamine-tert-butyl amide

Structural Information

Molecular Formula
C38H51N5O9
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)OC(C)(C)C)NC(=O)[C@@H]1CCCN1C(=O)C(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C38H51N5O9/c1-6-24(2)31(34(47)40-27(19-20-30(39)44)36(49)52-38(3,4)5)42-33(46)29-18-13-21-43(29)35(48)32(45)28(22-25-14-9-7-10-15-25)41-37(50)51-23-26-16-11-8-12-17-26/h7-12,14-17,24,27-29,31H,6,13,18-23H2,1-5H3,(H2,39,44)(H,40,47)(H,41,50)(H,42,46)/t24-,27-,28?,29-,31-/m0/s1
InChIKey
DFLJMBCPBDNVNT-QNWPEPINSA-N
Compound name
tert-butyl (2S)-5-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

721.36865 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.37593 255.8
[M+Na]+ 744.35787 258.3
[M-H]- 720.36137 259.9
[M+NH4]+ 739.40247 253.3
[M+K]+ 760.33181 251.1
[M+H-H2O]+ 704.36591 232.9
[M+HCOO]- 766.36685 230.7
[M+CH3COO]- 780.38250 291.0
[M+Na-2H]- 742.34332 282.4
[M]+ 721.36810 291.8
[M]- 721.36920 291.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.