CID 5479365

Chembl299821

Structural Information

Molecular Formula
C42H59N3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)CCCN(CCOC)CCOC)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C42H59N3O7/c1-42(2,3)52-41(49)43-36(27-31-12-7-6-8-13-31)37(46)29-34(40(48)44-39-35-16-10-9-15-33(35)28-38(39)47)26-32-19-17-30(18-20-32)14-11-21-45(22-24-50-4)23-25-51-5/h6-10,12-13,15-20,34,36-39,46-47H,11,14,21-29H2,1-5H3,(H,43,49)(H,44,48)/t34-,36+,37+,38-,39+/m1/s1
InChIKey
CFVRXJPMTXGEQM-DEPSEAIFSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-[[4-[3-[bis(2-methoxyethyl)amino]propyl]phenyl]methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

717.4353 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.44258 275.3
[M+Na]+ 740.42452 267.1
[M-H]- 716.42802 280.6
[M+NH4]+ 735.46912 272.3
[M+K]+ 756.39846 267.1
[M+H-H2O]+ 700.43256 264.1
[M+HCOO]- 762.43350 285.5
[M+CH3COO]- 776.44915 289.2
[M+Na-2H]- 738.40997 267.6
[M]+ 717.43475 280.1
[M]- 717.43585 280.1
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