CID 72289

129467-45-4

Structural Information

Molecular Formula
C43H52N4O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C43H52N4O7/c1-29(2)37(46-42(51)53-27-33-21-13-7-14-22-33)40(49)44-35(25-31-17-9-5-10-18-31)39(48)36(26-32-19-11-6-12-20-32)45-41(50)38(30(3)4)47-43(52)54-28-34-23-15-8-16-24-34/h5-24,29-30,35-39,48H,25-28H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t35-,36-,37-,38-/m0/s1
InChIKey
GEANBHANAKKWSL-ZQWQDMLBSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

25
Patents

736.3836 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.39088 272.1
[M+Na]+ 759.37282 260.3
[M-H]- 735.37632 278.3
[M+NH4]+ 754.41742 263.5
[M+K]+ 775.34676 262.4
[M+H-H2O]+ 719.38086 258.9
[M+HCOO]- 781.38180 282.4
[M+CH3COO]- 795.39745 292.2
[M+Na-2H]- 757.35827 263.0
[M]+ 736.38305 270.7
[M]- 736.38415 270.7
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.