CID 5278996

Schembl8305796

Structural Information

Molecular Formula
C35H43N3O6
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C([C@](CN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=C(C(=CC(=C4)C)O)C)O)(C)O)(C)C
InChI
InChI=1S/C35H43N3O6/c1-21-16-26(23(3)28(39)17-21)31(41)37-27(18-24-13-8-7-9-14-24)29(40)33(43)38-20-35(6,44)34(4,5)30(38)32(42)36-19-25-15-11-10-12-22(25)2/h7-17,27,29-30,39-40,44H,18-20H2,1-6H3,(H,36,42)(H,37,41)/t27-,29-,30+,35+/m0/s1
InChIKey
FHTGUJKJPGSVKE-PQZYGEEBSA-N
Compound name
(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

601.3152 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.32248 243.7
[M+Na]+ 624.30442 244.5
[M-H]- 600.30792 250.9
[M+NH4]+ 619.34902 247.4
[M+K]+ 640.27836 242.0
[M+H-H2O]+ 584.31246 235.1
[M+HCOO]- 646.31340 254.1
[M+CH3COO]- 660.32905 264.0
[M+Na-2H]- 622.28987 235.6
[M]+ 601.31465 243.6
[M]- 601.31575 243.6
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