CID 10771182

(3s)-3-{[(benzyloxy)carbonyl]amino}-4-({(2s,3r,4r)-3-hydroxy-5-{[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]amino}-4-[(4-methoxybenzyl)amino]-5-oxo-1-phenylpentan-2-yl}amino)-4-oxobutanoic acid

Structural Information

Molecular Formula
C40H44N4O9
SMILES
COC1=CC=C(C=C1)CN[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)OCC3=CC=CC=C3)O)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O
InChI
InChI=1S/C40H44N4O9/c1-52-29-18-16-26(17-19-29)23-41-36(39(50)44-35-30-15-9-8-14-28(30)21-33(35)45)37(48)31(20-25-10-4-2-5-11-25)42-38(49)32(22-34(46)47)43-40(51)53-24-27-12-6-3-7-13-27/h2-19,31-33,35-37,41,45,48H,20-24H2,1H3,(H,42,49)(H,43,51)(H,44,50)(H,46,47)/t31-,32-,33+,35-,36+,37+/m0/s1
InChIKey
DNXCLCFATYFDDU-YGCJABGBSA-N
Compound name
(3S)-4-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

724.31085 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.31813 260.5
[M+Na]+ 747.30007 266.0
[M-H]- 723.30357 264.8
[M+NH4]+ 742.34467 265.1
[M+K]+ 763.27401 262.1
[M+H-H2O]+ 707.30811 238.3
[M+HCOO]- 769.30905 266.0
[M+CH3COO]- 783.32470 287.0
[M+Na-2H]- 745.28552 287.3
[M]+ 724.31030 298.9
[M]- 724.31140 298.9
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.