CID 500627

1-[(1-{(2s)-2-cyclohexyl-2-[3-cyclohexyl-2-(cyclohexylmethyl)propanoylamino]acetyl}(2s,4r)-4-(naphthylmethoxy)pyrrolidin-2-yl)carbonylamino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C44H61N3O6
SMILES
C1CCC(CC1)CC(CC2CCCCC2)C(=O)N[C@@H](C3CCCCC3)C(=O)N4C[C@@H](C[C@H]4C(=O)NC5(CC5)C(=O)O)OCC6=CC=CC7=CC=CC=C76
InChI
InChI=1S/C44H61N3O6/c48-40(35(25-30-13-4-1-5-14-30)26-31-15-6-2-7-16-31)45-39(33-18-8-3-9-19-33)42(50)47-28-36(27-38(47)41(49)46-44(23-24-44)43(51)52)53-29-34-21-12-20-32-17-10-11-22-37(32)34/h10-12,17,20-22,30-31,33,35-36,38-39H,1-9,13-16,18-19,23-29H2,(H,45,48)(H,46,49)(H,51,52)/t36-,38+,39+/m1/s1
InChIKey
GFDCJYFYUCNOMG-SHMWHNMASA-N
Compound name
1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[3-cyclohexyl-2-(cyclohexylmethyl)propanoyl]amino]acetyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

727.45605 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.46333 245.1
[M+Na]+ 750.44527 233.8
[M-H]- 726.44877 253.6
[M+NH4]+ 745.48987 236.6
[M+K]+ 766.41921 232.0
[M+H-H2O]+ 710.45331 235.9
[M+HCOO]- 772.45425 243.7
[M+CH3COO]- 786.46990 282.7
[M+Na-2H]- 748.43072 233.5
[M]+ 727.45550 233.4
[M]- 727.45660 233.4
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.