CID 481971

[1r*,2s*(2s*,3r*)]-n-[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylmethyl)propyl]-n,n-[[(1h-inden-2-yl)methoxy]carbonyl]-l-valinamide

Structural Information

Molecular Formula
C41H54N4O7
SMILES
CC(C)[C@@H](C(=O)N[C@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)NC(=O)OCC3=CC4=CC=CC=C4C3
InChI
InChI=1S/C41H54N4O7/c1-27(2)37(45-39(49)51-26-30-20-31-18-12-13-19-32(31)21-30)38(48)43-33(22-28-14-8-6-9-15-28)35(46)24-42-25-36(47)34(23-29-16-10-7-11-17-29)44-40(50)52-41(3,4)5/h6-20,27,33-37,42,46-47H,21-26H2,1-5H3,(H,43,48)(H,44,50)(H,45,49)/t33-,34+,35-,36-,37+/m1/s1
InChIKey
HONUMWGIUKTBFO-ORIAJCIFSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3R)-2-hydroxy-3-[[(2S)-2-(1H-inden-2-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.39923 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.40651 266.9
[M+Na]+ 737.38845 256.6
[M-H]- 713.39195 271.1
[M+NH4]+ 732.43305 262.5
[M+K]+ 753.36239 258.6
[M+H-H2O]+ 697.39649 256.8
[M+HCOO]- 759.39743 276.0
[M+CH3COO]- 773.41308 287.5
[M+Na-2H]- 735.37390 260.0
[M]+ 714.39868 267.3
[M]- 714.39978 267.3
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.