CID 500589

(2s,4r)-1-[(2s)-2-[(2-acetamido-2-cyclohexyl-acetyl)amino]-3-methyl-butanoyl]-n-[1-[2-oxo-2-(4-pyridylmethylamino)acetyl]butyl]-4-phenethyl-pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C40H56N6O6
SMILES
CCCC(C(=O)C(=O)NCC1=CC=NC=C1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)C(C3CCCCC3)NC(=O)C)CCC4=CC=CC=C4
InChI
InChI=1S/C40H56N6O6/c1-5-12-32(36(48)39(51)42-24-29-19-21-41-22-20-29)44-37(49)33-23-30(18-17-28-13-8-6-9-14-28)25-46(33)40(52)34(26(2)3)45-38(50)35(43-27(4)47)31-15-10-7-11-16-31/h6,8-9,13-14,19-22,26,30-35H,5,7,10-12,15-18,23-25H2,1-4H3,(H,42,51)(H,43,47)(H,44,49)(H,45,50)/t30-,32?,33+,34+,35?/m1/s1
InChIKey
WNFRIPCFAWNYGC-CYTQMTEBSA-N
Compound name
(2S,4R)-1-[(2S)-2-[(2-acetamido-2-cyclohexylacetyl)amino]-3-methylbutanoyl]-N-[1,2-dioxo-1-(pyridin-4-ylmethylamino)hexan-3-yl]-4-(2-phenylethyl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.42615 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.43343 263.6
[M+Na]+ 739.41537 251.7
[M-H]- 715.41887 269.3
[M+NH4]+ 734.45997 256.4
[M+K]+ 755.38931 252.2
[M+H-H2O]+ 699.42341 251.8
[M+HCOO]- 761.42435 269.6
[M+CH3COO]- 775.44000 292.8
[M+Na-2H]- 737.40082 250.9
[M]+ 716.42560 257.6
[M]- 716.42670 257.6
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.