CID 481976

[1r*,2s*(2s*,3r*)]-n-[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-n,n-(n-formyl-l-phenylalanyl)-3-methyl-l-valinamide

Structural Information

Molecular Formula
C40H55N5O7
SMILES
CC(C)(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)[C@H](C3=CC=CC=C3)NC=O
InChI
InChI=1S/C40H55N5O7/c1-39(2,3)35(45-36(49)34(42-26-46)29-20-14-9-15-21-29)37(50)43-30(22-27-16-10-7-11-17-27)32(47)24-41-25-33(48)31(23-28-18-12-8-13-19-28)44-38(51)52-40(4,5)6/h7-21,26,30-35,41,47-48H,22-25H2,1-6H3,(H,42,46)(H,43,50)(H,44,51)(H,45,49)/t30-,31-,32+,33+,34-,35+/m0/s1
InChIKey
QHOGLVREYCOHNG-SLQJAYFOSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-formamido-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]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

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.41744 264.1
[M+Na]+ 740.39938 253.0
[M-H]- 716.40288 266.9
[M+NH4]+ 735.44398 238.0
[M+K]+ 756.37332 255.8
[M+H-H2O]+ 700.40742 253.0
[M+HCOO]- 762.40836 223.8
[M+CH3COO]- 776.42401 290.9
[M+Na-2H]- 738.38483 289.0
[M]+ 717.40961 296.1
[M]- 717.41071 296.1
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.