CID 471608

(2s,3s,5s)-2-(n-(n-(2-(6-methylpyridinyl)methoxycarbonyl)valinyl)amino)-5-(n-((3-furyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane

Structural Information

Molecular Formula
C37H44N4O7
SMILES
CC1=NC(=CC=C1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CO4)O
InChI
InChI=1S/C37H44N4O7/c1-25(2)34(41-37(45)47-23-29-17-10-12-26(3)38-29)35(43)40-32(21-28-15-8-5-9-16-28)33(42)22-30(20-27-13-6-4-7-14-27)39-36(44)48-24-31-18-11-19-46-31/h4-19,25,30,32-34,42H,20-24H2,1-3H3,(H,39,44)(H,40,43)(H,41,45)/t30-,32+,33+,34+/m1/s1
InChIKey
LYYZAFAXZLFIST-ZQTBNDFDSA-N
Compound name
(6-methylpyridin-2-yl)methyl N-[(2S)-1-[[(2S,3S,5R)-5-(furan-2-ylmethoxycarbonylamino)-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

656.321 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.32828 257.3
[M+Na]+ 679.31022 250.3
[M-H]- 655.31372 265.6
[M+NH4]+ 674.35482 252.2
[M+K]+ 695.28416 251.1
[M+H-H2O]+ 639.31826 244.6
[M+HCOO]- 701.31920 270.1
[M+CH3COO]- 715.33485 274.0
[M+Na-2H]- 677.29567 250.3
[M]+ 656.32045 259.4
[M]- 656.32155 259.4
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

patents stripe