CID 3011027

Benzyl n-[(1s)-1-[[(1s,2r,3s)-1-benzyl-2-hydroxy-3-[[(2s)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-4-phenyl-butyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C41H49N5O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)NC(=O)C4=CN=CC=C4
InChI
InChI=1S/C41H49N5O6/c1-27(2)35(45-38(48)32-21-14-22-42-25-32)39(49)43-33(23-29-15-8-5-9-16-29)37(47)34(24-30-17-10-6-11-18-30)44-40(50)36(28(3)4)46-41(51)52-26-31-19-12-7-13-20-31/h5-22,25,27-28,33-37,47H,23-24,26H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)(H,46,51)/t33-,34-,35-,36-,37+/m0/s1
InChIKey
XQZNHLAIEFLMPP-KWKSCYRGSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)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

0
References

0
Patents

707.3683 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.37558 262.5
[M+Na]+ 730.35752 251.8
[M-H]- 706.36102 268.3
[M+NH4]+ 725.40212 253.9
[M+K]+ 746.33146 252.8
[M+H-H2O]+ 690.36556 249.3
[M+HCOO]- 752.36650 272.3
[M+CH3COO]- 766.38215 288.0
[M+Na-2H]- 728.34297 255.1
[M]+ 707.36775 260.0
[M]- 707.36885 260.0
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.