CID 5479371

Chembl1185790

Structural Information

Molecular Formula
C39H54N3O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)CCC[N+](C)(C)C)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C39H53N3O5/c1-39(2,3)47-38(46)40-33(24-28-13-8-7-9-14-28)34(43)26-31(23-29-20-18-27(19-21-29)15-12-22-42(4,5)6)37(45)41-36-32-17-11-10-16-30(32)25-35(36)44/h7-11,13-14,16-21,31,33-36,43-44H,12,15,22-26H2,1-6H3,(H-,40,41,45,46)/p+1/t31-,33+,34+,35-,36+/m1/s1
InChIKey
JPHXUWFHVFJLFL-JSLQOGGJSA-O
Compound name
3-[4-[(2R,4S,5S)-4-hydroxy-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

644.4064 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.41368 258.8
[M+Na]+ 667.39562 252.9
[M-H]- 643.39912 265.1
[M+NH4]+ 662.44022 259.2
[M+K]+ 683.36956 245.1
[M+H-H2O]+ 627.40366 251.6
[M+HCOO]- 689.40460 268.6
[M+CH3COO]- 703.42025 268.5
[M+Na-2H]- 665.38107 256.8
[M]+ 644.40585 258.3
[M]- 644.40695 258.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.