CID 11520444

Chembl437507

Structural Information

Molecular Formula
C42H46N4O6
SMILES
CC(C)(C)[C@@H](C(=O)NN(CC1=CC=C(C=C1)C#CC2=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/C42H46N4O6/c1-41(2,3)37(44-40(50)52-4)38(48)45-46(27-32-23-21-30(22-24-32)20-19-29-13-7-5-8-14-29)28-42(51,26-31-15-9-6-10-16-31)39(49)43-36-34-18-12-11-17-33(34)25-35(36)47/h5-18,21-24,35-37,47,51H,25-28H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)/t35-,36+,37-,42+/m1/s1
InChIKey
WJXKNNIKYXDKJD-PAMYEKIESA-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-(2-phenylethynyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

702.34174 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.34902 280.1
[M+Na]+ 725.33096 277.6
[M-H]- 701.33446 284.6
[M+NH4]+ 720.37556 276.3
[M+K]+ 741.30490 271.8
[M+H-H2O]+ 685.33900 263.2
[M+HCOO]- 747.33994 286.0
[M+CH3COO]- 761.35559 281.7
[M+Na-2H]- 723.31641 274.5
[M]+ 702.34119 272.3
[M]- 702.34229 272.3
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