CID 6475670

Ind(8)-oleoyl

Structural Information

Molecular Formula
C54H79N5O5
SMILES
CCCCCCCC/C=C\CCCCCCCC(=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/C54H79N5O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31-50(61)64-49-37-44-29-23-24-30-47(44)51(49)56-52(62)45(35-42-26-20-19-21-27-42)36-46(60)40-59-34-33-58(39-43-28-25-32-55-38-43)41-48(59)53(63)57-54(2,3)4/h12-13,19-21,23-30,32,38,45-46,48-49,51,60H,5-11,14-18,22,31,33-37,39-41H2,1-4H3,(H,56,62)(H,57,63)/b13-12-/t45-,46+,48+,49-,51+/m1/s1
InChIKey
PUQRWYQKKWPSED-IMOIZPHCSA-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] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

877.6081 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.61538 311.2
[M+Na]+ 900.59732 298.5
[M-H]- 876.60082 313.0
[M+NH4]+ 895.64192 297.2
[M+K]+ 916.57126 292.4
[M+H-H2O]+ 860.60536 296.0
[M+HCOO]- 922.60630 310.3
[M+CH3COO]- 936.62195 314.5
[M+Na-2H]- 898.58277 298.2
[M]+ 877.60755 311.4
[M]- 877.60865 311.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.