CID 471600

Schembl7306004

Structural Information

Molecular Formula
C39H48N6O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=CN=C(C=C4)OC
InChI
InChI=1S/C39H48N6O6/c1-27(2)36(44-38(48)45(3)25-30-17-18-35(50-4)41-24-30)37(47)43-33(21-29-14-9-6-10-15-29)34(46)22-32(20-28-12-7-5-8-13-28)42-39(49)51-26-31-16-11-19-40-23-31/h5-19,23-24,27,32-34,36,46H,20-22,25-26H2,1-4H3,(H,42,49)(H,43,47)(H,44,48)/t32-,33-,34-,36-/m0/s1
InChIKey
WFGLXZXYUGSYIV-RRNXAADDSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[[(6-methoxypyridin-3-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

696.3635 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.37078 259.9
[M+Na]+ 719.35272 251.5
[M-H]- 695.35622 266.6
[M+NH4]+ 714.39732 251.6
[M+K]+ 735.32666 252.0
[M+H-H2O]+ 679.36076 245.3
[M+HCOO]- 741.36170 272.2
[M+CH3COO]- 755.37735 287.1
[M+Na-2H]- 717.33817 255.7
[M]+ 696.36295 261.0
[M]- 696.36405 261.0
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