CID 3008393

(1s,2r)-1-[[(2s,4r)-1-[(2s)-2-[[(2s)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-(1-naphthylmethoxy)pyrrolidine-2-carbonyl]amino]-2-methyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C36H48N4O7
SMILES
C[C@@H]1C[C@]1(C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C3CCCCC3)NC(=O)C)OCC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C36H48N4O7/c1-21(2)30(38-33(43)31(37-23(4)41)25-12-6-5-7-13-25)34(44)40-19-27(17-29(40)32(42)39-36(35(45)46)18-22(36)3)47-20-26-15-10-14-24-11-8-9-16-28(24)26/h8-11,14-16,21-22,25,27,29-31H,5-7,12-13,17-20H2,1-4H3,(H,37,41)(H,38,43)(H,39,42)(H,45,46)/t22-,27-,29+,30+,31+,36+/m1/s1
InChIKey
MRCGFSTZQUXMBL-WSFPAIENSA-N
Compound name
(1S,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-methylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

648.3523 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.35958 235.5
[M+Na]+ 671.34152 230.8
[M-H]- 647.34502 242.8
[M+NH4]+ 666.38612 231.9
[M+K]+ 687.31546 229.8
[M+H-H2O]+ 631.34956 229.8
[M+HCOO]- 693.35050 242.1
[M+CH3COO]- 707.36615 276.1
[M+Na-2H]- 669.32697 227.0
[M]+ 648.35175 234.5
[M]- 648.35285 234.5
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.