CID 515718

Schembl8124341

Structural Information

Molecular Formula
C38H45N5O6
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=CN=CC=C4)O
InChI
InChI=1S/C38H45N5O6/c1-26(2)35(43-38(47)49-25-31-18-10-12-27(3)40-31)36(45)42-33(21-29-15-8-5-9-16-29)34(44)22-32(20-28-13-6-4-7-14-28)41-37(46)48-24-30-17-11-19-39-23-30/h4-19,23,26,32-35,44H,20-22,24-25H2,1-3H3,(H,41,46)(H,42,45)(H,43,47)/t32-,33-,34-,35-/m0/s1
InChIKey
SKJURKSRTZHABJ-BBACVFHCSA-N
Compound name
(6-methylpyridin-2-yl)methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

667.337 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.34428 254.8
[M+Na]+ 690.32622 247.6
[M-H]- 666.32972 260.4
[M+NH4]+ 685.37082 247.4
[M+K]+ 706.30016 246.2
[M+H-H2O]+ 650.33426 240.5
[M+HCOO]- 712.33520 265.9
[M+CH3COO]- 726.35085 276.8
[M+Na-2H]- 688.31167 250.5
[M]+ 667.33645 254.9
[M]- 667.33755 254.9
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