CID 464506

Chembl3350878

Structural Information

Molecular Formula
C43H56N6O9
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)[C@@H]2CCCN2C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C43H56N6O9/c1-4-28(2)38(41(54)46-34(42(55)57-3)24-30-17-10-6-11-18-30)48-40(53)35-21-14-22-49(35)26-36(50)32(23-29-15-8-5-9-16-29)45-39(52)33(25-37(44)51)47-43(56)58-27-31-19-12-7-13-20-31/h5-13,15-20,28,32-36,38,50H,4,14,21-27H2,1-3H3,(H2,44,51)(H,45,52)(H,46,54)(H,47,56)(H,48,53)/t28-,32-,33-,34-,35-,36-,38-/m0/s1
InChIKey
QDSIURMOHBBWLV-LWFLANIVSA-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-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

800.4109 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.41818 275.5
[M+Na]+ 823.40012 277.9
[M-H]- 799.40362 280.3
[M+NH4]+ 818.44472 279.2
[M+K]+ 839.37406 272.6
[M+H-H2O]+ 783.40816 250.9
[M+HCOO]- 845.40910 279.6
[M+CH3COO]- 859.42475 305.5
[M+Na-2H]- 821.38557 304.5
[M]+ 800.41035 317.4
[M]- 800.41145 317.4
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.