CID 5479256

126409-66-3

Structural Information

Molecular Formula
C33H49N3O7
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(CO)O)NC(=O)[C@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C33H49N3O7/c1-6-22(2)29(31(41)34-20-26(38)21-37)36-30(40)25(17-23-13-9-7-10-14-23)19-28(39)27(18-24-15-11-8-12-16-24)35-32(42)43-33(3,4)5/h7-16,22,25-29,37-39H,6,17-21H2,1-5H3,(H,34,41)(H,35,42)(H,36,40)/t22-,25+,26?,27-,28-,29-/m0/s1
InChIKey
CNNKZGRBCPFNKW-FBDKSPSPSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S,3S)-1-(2,3-dihydroxypropylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

599.35706 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.36434 246.6
[M+Na]+ 622.34628 238.6
[M-H]- 598.34978 245.7
[M+NH4]+ 617.39088 228.7
[M+K]+ 638.32022 239.7
[M+H-H2O]+ 582.35432 236.9
[M+HCOO]- 644.35526 214.0
[M+CH3COO]- 658.37091 263.9
[M+Na-2H]- 620.33173 237.5
[M]+ 599.35651 245.9
[M]- 599.35761 245.9
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.