CID 5272104

Chembl366828

Structural Information

Molecular Formula
C36H45N5O9
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2)C(=O)O)OC3=CC=CC(=C3)C4=CC(=CC=C4)[N+](=O)[O-])NC(=O)[C@H](C5CCCCC5)NC(=O)C
InChI
InChI=1S/C36H45N5O9/c1-21(2)30(38-33(44)31(37-22(3)42)23-9-5-4-6-10-23)34(45)40-20-28(19-29(40)32(43)39-36(15-16-36)35(46)47)50-27-14-8-12-25(18-27)24-11-7-13-26(17-24)41(48)49/h7-8,11-14,17-18,21,23,28-31H,4-6,9-10,15-16,19-20H2,1-3H3,(H,37,42)(H,38,44)(H,39,43)(H,46,47)/t28-,29+,30+,31+/m1/s1
InChIKey
PNNSWROOVBIKKM-BHSUFKTOSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-nitrophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

691.3217 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.32898 229.8
[M+Na]+ 714.31092 236.0
[M-H]- 690.31442 234.7
[M+NH4]+ 709.35552 235.1
[M+K]+ 730.28486 229.3
[M+H-H2O]+ 674.31896 228.1
[M+HCOO]- 736.31990 236.7
[M+CH3COO]- 750.33555 273.3
[M+Na-2H]- 712.29637 264.9
[M]+ 691.32115 272.1
[M]- 691.32225 272.1
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.