CID 515812

Schembl7336579

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=COC=C4)O
InChI
InChI=1S/C37H44N4O7/c1-25(2)34(41-37(45)48-24-30-16-10-11-26(3)38-30)35(43)40-32(20-28-14-8-5-9-15-28)33(42)21-31(19-27-12-6-4-7-13-27)39-36(44)47-23-29-17-18-46-22-29/h4-18,22,25,31-34,42H,19-21,23-24H2,1-3H3,(H,39,44)(H,40,43)(H,41,45)/t31-,32-,33-,34-/m0/s1
InChIKey
CEFFMOXWPCMZBI-CUPIEXAXSA-N
Compound name
(6-methylpyridin-2-yl)methyl N-[(2S)-1-[[(2S,3S,5S)-5-(furan-3-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

1
References

6
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

literature stripe

Patent stripe

patents stripe