CID 11571126

Chembl381326

Structural Information

Molecular Formula
C39H45N5O6
SMILES
CC(C)(C)[C@@H](C(=O)NN(CC1=CC=C(C=C1)C2=CC=NC=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/C39H45N5O6/c1-38(2,3)34(42-37(48)50-4)35(46)43-44(24-27-14-16-28(17-15-27)29-18-20-40-21-19-29)25-39(49,23-26-10-6-5-7-11-26)36(47)41-33-31-13-9-8-12-30(31)22-32(33)45/h5-21,32-34,45,49H,22-25H2,1-4H3,(H,41,47)(H,42,48)(H,43,46)/t32-,33+,34-,39+/m1/s1
InChIKey
QRHJBLQSZVTJTA-NGXTUNLOSA-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-pyridin-4-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

679.337 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.34428 251.6
[M+Na]+ 702.32622 245.9
[M-H]- 678.32972 260.3
[M+NH4]+ 697.37082 248.2
[M+K]+ 718.30016 245.6
[M+H-H2O]+ 662.33426 240.3
[M+HCOO]- 724.33520 263.3
[M+CH3COO]- 738.35085 281.7
[M+Na-2H]- 700.31167 252.2
[M]+ 679.33645 251.0
[M]- 679.33755 251.0
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