CID 86573878

4-[4-[(benzylamino)oxymethyl]phenoxy]-n-[(1s)-1-[[(1s,2s)-4-(butylamino)-2-hydroxy-1-isobutyl-4-oxo-butyl]carbamoyl]-2-methyl-butyl]benzamide

Structural Information

Molecular Formula
C39H54N4O6
SMILES
CCCCNC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)CC)NC(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)CONCC3=CC=CC=C3)O
InChI
InChI=1S/C39H54N4O6/c1-6-8-22-40-36(45)24-35(44)34(23-27(3)4)42-39(47)37(28(5)7-2)43-38(46)31-16-20-33(21-17-31)49-32-18-14-30(15-19-32)26-48-41-25-29-12-10-9-11-13-29/h9-21,27-28,34-35,37,41,44H,6-8,22-26H2,1-5H3,(H,40,45)(H,42,47)(H,43,46)/t28?,34-,35-,37-/m0/s1
InChIKey
BTQBDUNCSVXSMV-KRUTVYKESA-N
Compound name
4-[4-[(benzylamino)oxymethyl]phenoxy]-N-[(2S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

674.40436 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.41164 268.1
[M+Na]+ 697.39358 259.8
[M-H]- 673.39708 272.4
[M+NH4]+ 692.43818 263.5
[M+K]+ 713.36752 259.4
[M+H-H2O]+ 657.40162 255.2
[M+HCOO]- 719.40256 281.2
[M+CH3COO]- 733.41821 286.3
[M+Na-2H]- 695.37903 258.6
[M]+ 674.40381 270.1
[M]- 674.40491 270.1
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

No patent data available for this compound.