CID 482016

Schembl8954950

Structural Information

Molecular Formula
C36H53N3O6
SMILES
CC1(CCCC1(C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CNC[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4(CCCC4(C)C)O)O)O)O)C
InChI
InChI=1S/C36H53N3O6/c1-33(2)17-11-19-35(33,44)31(42)38-27(21-25-13-7-5-8-14-25)29(40)23-37-24-30(41)28(22-26-15-9-6-10-16-26)39-32(43)36(45)20-12-18-34(36,3)4/h5-10,13-16,27-30,37,40-41,44-45H,11-12,17-24H2,1-4H3,(H,38,42)(H,39,43)/t27-,28-,29+,30+,35?,36?/m0/s1
InChIKey
NBVRTICRYGSNSI-VKWRXDQGSA-N
Compound name
1-hydroxy-N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(1-hydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-2,2-dimethylcyclopentane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

623.39343 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.40071 245.0
[M+Na]+ 646.38265 239.9
[M-H]- 622.38615 249.7
[M+NH4]+ 641.42725 252.6
[M+K]+ 662.35659 238.8
[M+H-H2O]+ 606.39069 240.0
[M+HCOO]- 668.39163 253.0
[M+CH3COO]- 682.40728 261.8
[M+Na-2H]- 644.36810 238.7
[M]+ 623.39288 240.1
[M]- 623.39398 240.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe