CID 481827

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

Structural Information

Molecular Formula
C40H54N4O7
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)OC3CCC4=CC=CC=C34
InChI
InChI=1S/C40H54N4O7/c1-26(2)36(44-38(48)50-35-21-20-29-18-12-13-19-30(29)35)37(47)42-31(22-27-14-8-6-9-15-27)33(45)24-41-25-34(46)32(23-28-16-10-7-11-17-28)43-39(49)51-40(3,4)5/h6-19,26,31-36,41,45-46H,20-25H2,1-5H3,(H,42,47)(H,43,49)(H,44,48)/t31-,32-,33+,34+,35?,36-/m0/s1
InChIKey
VEUKLCGHTYOLFK-DCXKBAPUSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(2,3-dihydro-1H-inden-1-yloxycarbonylamino)-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.39923 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.40651 262.4
[M+Na]+ 725.38845 251.8
[M-H]- 701.39195 266.4
[M+NH4]+ 720.43305 258.5
[M+K]+ 741.36239 254.0
[M+H-H2O]+ 685.39649 252.7
[M+HCOO]- 747.39743 270.6
[M+CH3COO]- 761.41308 285.4
[M+Na-2H]- 723.37390 255.2
[M]+ 702.39868 261.3
[M]- 702.39978 261.3
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.