CID 15955303

Benzyl n-[(1s)-1-[[(1s)-1-benzyl-2-[[(1r,2s,5r)-2-[2-[[(1s)-1-(tert-butylcarbamoyl)-3-methyl-butyl]amino]-2-oxo-ethyl]-5-hydroxy-cyclopentyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C39H57N5O7
SMILES
CC(C)C[C@@H](C(=O)NC(C)(C)C)NC(=O)C[C@@H]1CC[C@H]([C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C39H57N5O7/c1-24(2)20-29(36(48)44-39(5,6)7)40-32(46)22-28-18-19-31(45)34(28)42-35(47)30(21-26-14-10-8-11-15-26)41-37(49)33(25(3)4)43-38(50)51-23-27-16-12-9-13-17-27/h8-17,24-25,28-31,33-34,45H,18-23H2,1-7H3,(H,40,46)(H,41,49)(H,42,47)(H,43,50)(H,44,48)/t28-,29-,30-,31+,33-,34+/m0/s1
InChIKey
ZATPRKGQNJORIY-SSHIEQDBSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(1R,2S,5R)-2-[2-[[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-hydroxycyclopentyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

707.4258 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.43308 268.3
[M+Na]+ 730.41502 257.6
[M-H]- 706.41852 273.0
[M+NH4]+ 725.45962 254.7
[M+K]+ 746.38896 260.8
[M+H-H2O]+ 690.42306 258.7
[M+HCOO]- 752.42400 235.8
[M+CH3COO]- 766.43965 292.8
[M+Na-2H]- 728.40047 292.7
[M]+ 707.42525 300.0
[M]- 707.42635 300.0
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.