CID 15024459

Chembl321377

Structural Information

Molecular Formula
C39H56N6O9
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)OCC3=CC=CC=C3)O
InChI
InChI=1S/C39H56N6O9/c1-6-25(4)34(37(50)43-33(24(2)3)38(51)53-5)44-36(49)30-18-13-19-45(30)22-31(46)28(20-26-14-9-7-10-15-26)41-35(48)29(21-32(40)47)42-39(52)54-23-27-16-11-8-12-17-27/h7-12,14-17,24-25,28-31,33-34,46H,6,13,18-23H2,1-5H3,(H2,40,47)(H,41,48)(H,42,52)(H,43,50)(H,44,49)/t25-,28-,29-,30-,31-,33-,34-/m0/s1
InChIKey
XCAAQMRCLAUNPI-OXJYUAFTSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

752.4109 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.41818 268.6
[M+Na]+ 775.40012 269.6
[M-H]- 751.40362 273.1
[M+NH4]+ 770.44472 271.8
[M+K]+ 791.37406 264.7
[M+H-H2O]+ 735.40816 245.2
[M+HCOO]- 797.40910 272.4
[M+CH3COO]- 811.42475 299.5
[M+Na-2H]- 773.38557 298.3
[M]+ 752.41035 308.6
[M]- 752.41145 308.6
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.