CID 471589

Schembl7301328

Structural Information

Molecular Formula
C38H46N6O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=CC=CC=N4
InChI
InChI=1S/C38H46N6O5/c1-27(2)35(43-37(47)44(3)25-31-18-10-11-20-40-31)36(46)41-32(21-28-13-6-4-7-14-28)23-34(45)33(22-29-15-8-5-9-16-29)42-38(48)49-26-30-17-12-19-39-24-30/h4-20,24,27,32-35,45H,21-23,25-26H2,1-3H3,(H,41,46)(H,42,48)(H,43,47)/t32-,33-,34-,35-/m0/s1
InChIKey
CAUQSBUNYZHZPJ-BBACVFHCSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

666.35297 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.36025 253.1
[M+Na]+ 689.34219 244.7
[M-H]- 665.34569 259.7
[M+NH4]+ 684.38679 245.9
[M+K]+ 705.31613 244.1
[M+H-H2O]+ 649.35023 238.7
[M+HCOO]- 711.35117 265.7
[M+CH3COO]- 725.36682 281.1
[M+Na-2H]- 687.32764 249.8
[M]+ 666.35242 252.2
[M]- 666.35352 252.2
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