CID 11527630

Chembl202963

Structural Information

Molecular Formula
C40H46N4O6
SMILES
CC(C)(C)[C@@H](C(=O)NN(CC1=CC=C(C=C1)C2=CC=CC=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/C40H46N4O6/c1-39(2,3)35(42-38(48)50-4)36(46)43-44(25-28-19-21-30(22-20-28)29-15-9-6-10-16-29)26-40(49,24-27-13-7-5-8-14-27)37(47)41-34-32-18-12-11-17-31(32)23-33(34)45/h5-22,33-35,45,49H,23-26H2,1-4H3,(H,41,47)(H,42,48)(H,43,46)/t33-,34+,35-,40+/m1/s1
InChIKey
DYFCEKWVTCPDCS-MCGMGUOFSA-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-phenylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

678.34174 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.34902 253.7
[M+Na]+ 701.33096 247.7
[M-H]- 677.33446 263.1
[M+NH4]+ 696.37556 251.6
[M+K]+ 717.30490 247.5
[M+H-H2O]+ 661.33900 242.8
[M+HCOO]- 723.33994 266.1
[M+CH3COO]- 737.35559 282.0
[M+Na-2H]- 699.31641 253.1
[M]+ 678.34119 252.8
[M]- 678.34229 252.8
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