CID 468992

Chembl3349554

Structural Information

Molecular Formula
C36H58N6O9
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@@H]1CCCN1C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C36H58N6O9/c1-9-22(4)30(33(47)40-29(21(2)3)34(48)50-8)41-32(46)26-16-13-17-42(26)20-27(43)24(18-23-14-11-10-12-15-23)38-31(45)25(19-28(37)44)39-35(49)51-36(5,6)7/h10-12,14-15,21-22,24-27,29-30,43H,9,13,16-20H2,1-8H3,(H2,37,44)(H,38,45)(H,39,49)(H,40,47)(H,41,46)/t22-,24-,25-,26-,27-,29-,30-/m0/s1
InChIKey
SLLLAIADHHHUAB-KNWHVVHCSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

718.4265 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.43378 257.2
[M+Na]+ 741.41572 257.5
[M-H]- 717.41922 261.3
[M+NH4]+ 736.46032 260.0
[M+K]+ 757.38966 252.3
[M+H-H2O]+ 701.42376 235.1
[M+HCOO]- 763.42470 260.9
[M+CH3COO]- 777.44035 294.5
[M+Na-2H]- 739.40117 287.4
[M]+ 718.42595 293.3
[M]- 718.42705 293.3
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.