CID 481439

Chembl408020

Structural Information

Molecular Formula
C38H50N4O9
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2)C(=O)O)OCC3=CC=CC4=CC=CC=C43)NC(=O)[C@H](C5CCCCC5)NC(=O)CCCC(=O)O
InChI
InChI=1S/C38H50N4O9/c1-23(2)32(40-35(47)33(25-11-4-3-5-12-25)39-30(43)16-9-17-31(44)45)36(48)42-21-27(20-29(42)34(46)41-38(18-19-38)37(49)50)51-22-26-14-8-13-24-10-6-7-15-28(24)26/h6-8,10,13-15,23,25,27,29,32-33H,3-5,9,11-12,16-22H2,1-2H3,(H,39,43)(H,40,47)(H,41,46)(H,44,45)(H,49,50)/t27-,29+,32+,33+/m1/s1
InChIKey
FSRLCSJYVRNQGM-SHDQMJQSSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-(4-carboxybutanoylamino)-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

706.3578 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.36508 240.9
[M+Na]+ 729.34702 233.4
[M-H]- 705.35052 246.1
[M+NH4]+ 724.39162 233.8
[M+K]+ 745.32096 233.7
[M+H-H2O]+ 689.35506 235.7
[M+HCOO]- 751.35600 245.1
[M+CH3COO]- 765.37165 282.8
[M+Na-2H]- 727.33247 263.9
[M]+ 706.35725 266.4
[M]- 706.35835 266.4
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.