CID 11672056

Chembl382473

Structural Information

Molecular Formula
C39H47N5O7
SMILES
CC1=C(C(=NO1)C)C2=CC=C(C=C2)CN(C[C@@](CC3=CC=CC=C3)(C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O)NC(=O)[C@H](C(C)(C)C)NC(=O)OC
InChI
InChI=1S/C39H47N5O7/c1-24-32(25(2)51-43-24)28-18-16-27(17-19-28)22-44(42-35(46)34(38(3,4)5)41-37(48)50-6)23-39(49,21-26-12-8-7-9-13-26)36(47)40-33-30-15-11-10-14-29(30)20-31(33)45/h7-19,31,33-34,45,49H,20-23H2,1-6H3,(H,40,47)(H,41,48)(H,42,46)/t31-,33+,34-,39+/m1/s1
InChIKey
UDXFVUKEFBJVDS-VFFWHYEPSA-N
Compound name
methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

697.34753 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.35481 260.2
[M+Na]+ 720.33675 255.7
[M-H]- 696.34025 271.3
[M+NH4]+ 715.38135 257.4
[M+K]+ 736.31069 257.7
[M+H-H2O]+ 680.34479 251.1
[M+HCOO]- 742.34573 272.1
[M+CH3COO]- 756.36138 286.9
[M+Na-2H]- 718.32220 279.4
[M]+ 697.34698 292.5
[M]- 697.34808 292.5
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