CID 460218

161594-19-0

Structural Information

Molecular Formula
C41H49N5O7
SMILES
CC(C)[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)[C@@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)OCC3=CC=CC=C3)O)NCC4=CC=CC=C4
InChI
InChI=1S/C41H49N5O7/c1-28(2)35(39(50)43-25-31-19-11-5-12-20-31)46-40(51)36(42-24-30-17-9-4-10-18-30)37(48)33(23-29-15-7-3-8-16-29)44-38(49)34(26-47)45-41(52)53-27-32-21-13-6-14-22-32/h3-22,28,33-37,42,47-48H,23-27H2,1-2H3,(H,43,50)(H,44,49)(H,45,52)(H,46,51)/t33-,34-,35-,36+,37+/m0/s1
InChIKey
OWCCZVZPRSKALT-RHAMUZCRSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

723.3632 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.37048 263.0
[M+Na]+ 746.35242 251.1
[M-H]- 722.35592 268.3
[M+NH4]+ 741.39702 254.1
[M+K]+ 762.32636 252.9
[M+H-H2O]+ 706.36046 249.9
[M+HCOO]- 768.36140 274.6
[M+CH3COO]- 782.37705 290.5
[M+Na-2H]- 744.33787 296.9
[M]+ 723.36265 259.4
[M]- 723.36375 259.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.