CID 5493638

Chembl1790319

Structural Information

Molecular Formula
C31H44N8O6
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)C
InChI
InChI=1S/C31H44N8O6/c1-5-19(2)27(31(45)33-15-22-10-7-6-8-11-22)38-30(44)25-12-9-13-39(25)26(41)17-34-28(42)20(3)36-29(43)24(37-21(4)40)14-23-16-32-18-35-23/h6-8,10-11,16,18-20,24-25,27H,5,9,12-15,17H2,1-4H3,(H,32,35)(H,33,45)(H,34,42)(H,36,43)(H,37,40)(H,38,44)/t19-,20-,24-,25-,27-/m0/s1
InChIKey
NGGQWVQJSGMWFA-ZVRCLDIHSA-N
Compound name
(2S)-1-[2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

624.3384 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.34568 241.7
[M+Na]+ 647.32762 233.1
[M-H]- 623.33112 245.5
[M+NH4]+ 642.37222 238.9
[M+K]+ 663.30156 234.9
[M+H-H2O]+ 607.33566 230.9
[M+HCOO]- 669.33660 253.3
[M+CH3COO]- 683.35225 274.1
[M+Na-2H]- 645.31307 261.1
[M]+ 624.33785 237.8
[M]- 624.33895 237.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.