CID 500628

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

Structural Information

Molecular Formula
C35H46N4O6
SMILES
C1CCC(CC1)[C@@H](C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(CC3)C(=O)O)OCC4=CC=CC5=CC=CC=C54)NC(=O)NC6CCCCC6
InChI
InChI=1S/C35H46N4O6/c40-31(38-35(18-19-35)33(42)43)29-20-27(45-22-25-14-9-13-23-10-7-8-17-28(23)25)21-39(29)32(41)30(24-11-3-1-4-12-24)37-34(44)36-26-15-5-2-6-16-26/h7-10,13-14,17,24,26-27,29-30H,1-6,11-12,15-16,18-22H2,(H,38,40)(H,42,43)(H2,36,37,44)/t27-,29+,30+/m1/s1
InChIKey
WEPDXWQCMVLBQP-GGCFSWKVSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(cyclohexylcarbamoylamino)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

618.34174 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.34902 224.6
[M+Na]+ 641.33096 218.8
[M-H]- 617.33446 233.5
[M+NH4]+ 636.37556 221.4
[M+K]+ 657.30490 216.4
[M+H-H2O]+ 601.33900 216.6
[M+HCOO]- 663.33994 231.1
[M+CH3COO]- 677.35559 265.7
[M+Na-2H]- 639.31641 219.0
[M]+ 618.34119 217.0
[M]- 618.34229 217.0
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.