CID 460197

161277-26-5

Structural Information

Molecular Formula
C43H53N5O6
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](C(C)C)NC(=O)OCC3=CC=CC=C3)O)NCC4=CC=CC=C4
InChI
InChI=1S/C43H53N5O6/c1-29(2)36(40(50)45-27-33-21-13-7-14-22-33)47-42(52)38(44-26-32-19-11-6-12-20-32)39(49)35(25-31-17-9-5-10-18-31)46-41(51)37(30(3)4)48-43(53)54-28-34-23-15-8-16-24-34/h5-24,29-30,35-39,44,49H,25-28H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/t35-,36-,37-,38+,39+/m0/s1
InChIKey
LGMHHHCIIPHTFW-NREVGYPESA-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-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

735.3996 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.40688 270.8
[M+Na]+ 758.38882 258.5
[M-H]- 734.39232 277.0
[M+NH4]+ 753.43342 262.2
[M+K]+ 774.36276 260.3
[M+H-H2O]+ 718.39686 257.7
[M+HCOO]- 780.39780 282.1
[M+CH3COO]- 794.41345 295.9
[M+Na-2H]- 756.37427 262.6
[M]+ 735.39905 267.7
[M]- 735.40015 267.7
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

patents stripe