CID 515719

Schembl7309306

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

666.35297 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.36025 253.8
[M+Na]+ 689.34219 246.1
[M-H]- 665.34569 259.4
[M+NH4]+ 684.38679 246.3
[M+K]+ 705.31613 244.3
[M+H-H2O]+ 649.35023 239.6
[M+HCOO]- 711.35117 265.9
[M+CH3COO]- 725.36682 280.0
[M+Na-2H]- 687.32764 250.4
[M]+ 666.35242 252.1
[M]- 666.35352 252.1
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