CID 5481808

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

Structural Information

Molecular Formula
C64H99N5O6
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)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C64H99N5O6/c1-6-8-10-12-14-16-18-20-22-24-29-39-59(70)74-55(49-69-43-42-68(48-52-36-33-41-65-47-52)50-57(69)63(73)67-64(3,4)5)45-54(44-51-34-27-26-28-35-51)62(72)66-61-56-38-32-31-37-53(56)46-58(61)75-60(71)40-30-25-23-21-19-17-15-13-11-9-7-2/h26-28,31-38,41,47,54-55,57-58,61H,6-25,29-30,39-40,42-46,48-50H2,1-5H3,(H,66,72)(H,67,73)/t54-,55+,57+,58-,61+/m1/s1
InChIKey
AYARMUPDJVARTH-MFHCCAQVSA-N
Compound name
[(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-tetradecanoyloxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1033.7595 Da
Monoisotopic Mass

16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1034.7668 345.4
[M+Na]+ 1056.7487 327.7
[M-H]- 1032.7522 346.0
[M+NH4]+ 1051.7933 312.4
[M+K]+ 1072.7227 322.9
[M+H-H2O]+ 1016.7568 328.8
[M+HCOO]- 1078.7577 311.2
[M+CH3COO]- 1092.7734 342.4
[M+Na-2H]- 1054.7342 328.6
[M]+ 1033.7590 350.5
[M]- 1033.7600 350.5
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.