CID 466501

Skf 108907

Structural Information

Molecular Formula
C29H40N4O6
SMILES
C[C@H](C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)OCC2=CC=CC=C2)O)C(=O)N[C@@H](C(C)C)C(=O)N
InChI
InChI=1S/C29H40N4O6/c1-18(2)25(26(30)35)33-27(36)19(3)15-24(34)23(16-21-11-7-5-8-12-21)32-28(37)20(4)31-29(38)39-17-22-13-9-6-10-14-22/h5-14,18-20,23-25,34H,15-17H2,1-4H3,(H2,30,35)(H,31,38)(H,32,37)(H,33,36)/t19-,20+,23+,24+,25+/m1/s1
InChIKey
GFBIHUKLZZRSGS-PPVYVLOYSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3S,5R)-6-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

540.2948 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.30208 234.2
[M+Na]+ 563.28402 227.9
[M-H]- 539.28752 236.1
[M+NH4]+ 558.32862 235.0
[M+K]+ 579.25796 229.3
[M+H-H2O]+ 523.29206 223.8
[M+HCOO]- 585.29300 247.5
[M+CH3COO]- 599.30865 260.2
[M+Na-2H]- 561.26947 224.3
[M]+ 540.29425 232.0
[M]- 540.29535 232.0
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.