CID 5327577

Bdbm1209

Structural Information

Molecular Formula
C42H50N4O7
SMILES
CCC(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](C(=O)N[C@@H]2[C@@H](CC3=CC=CC=C23)O)NCC4=CC=C(C=C4)OC)O)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C42H50N4O7/c1-4-27(2)36(46-42(51)53-26-30-15-9-6-10-16-30)40(49)44-34(23-28-13-7-5-8-14-28)39(48)38(43-25-29-19-21-32(52-3)22-20-29)41(50)45-37-33-18-12-11-17-31(33)24-35(37)47/h5-22,27,34-39,43,47-48H,4,23-26H2,1-3H3,(H,44,49)(H,45,50)(H,46,51)/t27?,34-,35+,36?,37-,38+,39+/m0/s1
InChIKey
NFVMZTGQYWKGPM-CWLRSQRRSA-N
Compound name
benzyl N-[1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

722.3679 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.37518 263.7
[M+Na]+ 745.35712 254.3
[M-H]- 721.36062 271.0
[M+NH4]+ 740.40172 258.5
[M+K]+ 761.33106 255.0
[M+H-H2O]+ 705.36516 252.2
[M+HCOO]- 767.36610 274.4
[M+CH3COO]- 781.38175 289.8
[M+Na-2H]- 743.34257 256.3
[M]+ 722.36735 262.4
[M]- 722.36845 262.4
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

No patent data available for this compound.