CID 479168

[(1s,2r)-1-[[(2r,4s)-2-benzyl-5-[(2s)-2-(tert-butylcarbamoyl)-4-(3-pyridylmethyl)piperazin-1-yl]-4-hydroxy-pentanoyl]amino]indan-2-yl] tetradecanoate

Structural Information

Molecular Formula
C50H73N5O5
SMILES
CCCCCCCCCCCCCC(=O)O[C@@H]1CC2=CC=CC=C2[C@@H]1NC(=O)[C@H](CC3=CC=CC=C3)C[C@@H](CN4CCN(C[C@H]4C(=O)NC(C)(C)C)CC5=CN=CC=C5)O
InChI
InChI=1S/C50H73N5O5/c1-5-6-7-8-9-10-11-12-13-14-18-27-46(57)60-45-33-40-25-19-20-26-43(40)47(45)52-48(58)41(31-38-22-16-15-17-23-38)32-42(56)36-55-30-29-54(35-39-24-21-28-51-34-39)37-44(55)49(59)53-50(2,3)4/h15-17,19-26,28,34,41-42,44-45,47,56H,5-14,18,27,29-33,35-37H2,1-4H3,(H,52,58)(H,53,59)/t41-,42+,44+,45-,47+/m1/s1
InChIKey
WBOGYUZNFXOWQD-CMNZYZOLSA-N
Compound name
[(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

823.56116 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.56844 297.7
[M+Na]+ 846.55038 286.5
[M-H]- 822.55388 300.4
[M+NH4]+ 841.59498 286.0
[M+K]+ 862.52432 281.5
[M+H-H2O]+ 806.55842 283.0
[M+HCOO]- 868.55936 298.0
[M+CH3COO]- 882.57501 305.4
[M+Na-2H]- 844.53583 286.3
[M]+ 823.56061 297.5
[M]- 823.56171 297.5
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.