CID 470105

Chembl339598

Structural Information

Molecular Formula
C44H52N2O10
SMILES
CC(C)[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)OCC2=CC=CC=C2)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4
InChI
InChI=1S/C44H52N2O10/c1-29(2)35(43(51)55-27-33-21-13-7-14-22-33)45-41(49)39(53-25-31-17-9-5-10-18-31)37(47)38(48)40(54-26-32-19-11-6-12-20-32)42(50)46-36(30(3)4)44(52)56-28-34-23-15-8-16-24-34/h5-24,29-30,35-40,47-48H,25-28H2,1-4H3,(H,45,49)(H,46,50)/t35-,36-,37+,38+,39+,40+/m0/s1
InChIKey
SNVBAYQMLSKSPI-OYEZVYLDSA-N
Compound name
benzyl (2S)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-6-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

768.3622 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.36948 274.2
[M+Na]+ 791.35142 261.9
[M-H]- 767.35492 279.0
[M+NH4]+ 786.39602 263.7
[M+K]+ 807.32536 266.3
[M+H-H2O]+ 751.35946 261.4
[M+HCOO]- 813.36040 280.2
[M+CH3COO]- 827.37605 290.3
[M+Na-2H]- 789.33687 262.8
[M]+ 768.36165 276.1
[M]- 768.36275 276.1
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.