CID 3008397

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

Structural Information

Molecular Formula
C38H52N4O7
SMILES
CC(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/C38H52N4O7/c1-22(2)30-19-38(30,37(47)48)41-34(44)31-18-28(49-21-27-16-11-15-25-12-9-10-17-29(25)27)20-42(31)36(46)32(23(3)4)40-35(45)33(39-24(5)43)26-13-7-6-8-14-26/h9-12,15-17,22-23,26,28,30-33H,6-8,13-14,18-21H2,1-5H3,(H,39,43)(H,40,45)(H,41,44)(H,47,48)/t28-,30+,31+,32+,33+,38+/m1/s1
InChIKey
NILCJIYRWVBKFX-YKFSBSPDSA-N
Compound name
(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

676.3836 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.39088 240.8
[M+Na]+ 699.37282 235.0
[M-H]- 675.37632 247.7
[M+NH4]+ 694.41742 236.1
[M+K]+ 715.34676 234.5
[M+H-H2O]+ 659.38086 235.4
[M+HCOO]- 721.38180 245.9
[M+CH3COO]- 735.39745 282.0
[M+Na-2H]- 697.35827 230.8
[M]+ 676.38305 239.9
[M]- 676.38415 239.9
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.