CID 3008395

(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-propyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C38H52N4O7
SMILES
CCC[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/C38H52N4O7/c1-5-12-28-20-38(28,37(47)48)41-34(44)31-19-29(49-22-27-17-11-16-25-13-9-10-18-30(25)27)21-42(31)36(46)32(23(2)3)40-35(45)33(39-24(4)43)26-14-7-6-8-15-26/h9-11,13,16-18,23,26,28-29,31-33H,5-8,12,14-15,19-22H2,1-4H3,(H,39,43)(H,40,45)(H,41,44)(H,47,48)/t28-,29-,31+,32+,33+,38+/m1/s1
InChIKey
MOFFIVKSFIOCFY-LQHVOLMGSA-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-propylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

676.3836 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.39088 242.5
[M+Na]+ 699.37282 236.9
[M-H]- 675.37632 249.4
[M+NH4]+ 694.41742 237.8
[M+K]+ 715.34676 235.7
[M+H-H2O]+ 659.38086 236.5
[M+HCOO]- 721.38180 248.4
[M+CH3COO]- 735.39745 281.2
[M+Na-2H]- 697.35827 233.2
[M]+ 676.38305 242.0
[M]- 676.38415 242.0
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.