CID 471594

Schembl7302611

Structural Information

Molecular Formula
C39H48N6O5
SMILES
CC1=NC(=CC=C1)CN(C)C(=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/C39H48N6O5/c1-27(2)36(44-38(48)45(4)25-32-19-11-13-28(3)41-32)37(47)43-34(22-30-16-9-6-10-17-30)35(46)23-33(21-29-14-7-5-8-15-29)42-39(49)50-26-31-18-12-20-40-24-31/h5-20,24,27,33-36,46H,21-23,25-26H2,1-4H3,(H,42,49)(H,43,47)(H,44,48)/t33-,34-,35-,36-/m0/s1
InChIKey
ZPOPQWYHQXOPJV-ZYADHFCISA-N
Compound name
pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(6-methylpyridin-2-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

680.3686 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.37588 258.7
[M+Na]+ 703.35782 250.6
[M-H]- 679.36132 265.4
[M+NH4]+ 698.40242 251.1
[M+K]+ 719.33176 250.0
[M+H-H2O]+ 663.36586 244.2
[M+HCOO]- 725.36680 270.8
[M+CH3COO]- 739.38245 285.1
[M+Na-2H]- 701.34327 254.1
[M]+ 680.36805 258.5
[M]- 680.36915 258.5
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