CID 11520369

Chembl380970

Structural Information

Molecular Formula
C38H44N6O6
SMILES
CC(C)(C)[C@@H](C(=O)NN(CC1=CC=C(C=C1)C2=NC=CN=C2)C[C@@](CC3=CC=CC=C3)(C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O)NC(=O)OC
InChI
InChI=1S/C38H44N6O6/c1-37(2,3)33(42-36(48)50-4)34(46)43-44(23-26-14-16-27(17-15-26)30-22-39-18-19-40-30)24-38(49,21-25-10-6-5-7-11-25)35(47)41-32-29-13-9-8-12-28(29)20-31(32)45/h5-19,22,31-33,45,49H,20-21,23-24H2,1-4H3,(H,41,47)(H,42,48)(H,43,46)/t31-,32+,33-,38+/m1/s1
InChIKey
ZVJGKGLHDPSKJH-PEAUBYLHSA-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-pyrazin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

680.3322 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.33948 249.5
[M+Na]+ 703.32142 244.1
[M-H]- 679.32492 257.5
[M+NH4]+ 698.36602 244.8
[M+K]+ 719.29536 243.8
[M+H-H2O]+ 663.32946 237.8
[M+HCOO]- 725.33040 260.3
[M+CH3COO]- 739.34605 281.5
[M+Na-2H]- 701.30687 251.3
[M]+ 680.33165 249.0
[M]- 680.33275 249.0
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