CID 481914

[1r*,2s*(2s*,3r*)]-n-[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-n,n-[[1,4-dioxo-4-(phenylamino)butyl]-l-valinamide

Structural Information

Molecular Formula
C40H55N5O7
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)CCC(=O)NC3=CC=CC=C3
InChI
InChI=1S/C40H55N5O7/c1-27(2)37(45-36(49)22-21-35(48)42-30-19-13-8-14-20-30)38(50)43-31(23-28-15-9-6-10-16-28)33(46)25-41-26-34(47)32(24-29-17-11-7-12-18-29)44-39(51)52-40(3,4)5/h6-20,27,31-34,37,41,46-47H,21-26H2,1-5H3,(H,42,48)(H,43,50)(H,44,51)(H,45,49)/t31-,32-,33+,34+,37-/m0/s1
InChIKey
LRCMLIYXTPSXMF-TZBCRVIHSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-[(4-anilino-4-oxobutanoyl)amino]-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

717.41016 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.41744 267.7
[M+Na]+ 740.39938 256.0
[M-H]- 716.40288 270.3
[M+NH4]+ 735.44398 260.1
[M+K]+ 756.37332 258.7
[M+H-H2O]+ 700.40742 256.1
[M+HCOO]- 762.40836 277.4
[M+CH3COO]- 776.42401 291.3
[M+Na-2H]- 738.38483 294.2
[M]+ 717.40961 265.9
[M]- 717.41071 265.9
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.