CID 6538739

Bdbm1221

Structural Information

Molecular Formula
C44H54N4O8
SMILES
CC(C)(C)[C@@H](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)CCC5=CC(=C(C=C5)OC)O
InChI
InChI=1S/C44H54N4O8/c1-44(2,3)41(47-37(51)22-18-28-17-21-36(56-5)34(49)24-28)43(54)46-33(23-27-11-7-6-8-12-27)40(52)39(45-26-29-15-19-31(55-4)20-16-29)42(53)48-38-32-14-10-9-13-30(32)25-35(38)50/h6-17,19-21,24,33,35,38-41,45,49-50,52H,18,22-23,25-26H2,1-5H3,(H,46,54)(H,47,51)(H,48,53)/t33-,35+,38-,39+,40+,41+/m0/s1
InChIKey
VYEQZGYVUGRLAN-XEPQRWPUSA-N
Compound name
(2S)-N-[(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]-2-[3-(3-hydroxy-4-methoxyphenyl)propanoylamino]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

766.39417 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.40145 269.3
[M+Na]+ 789.38339 276.8
[M-H]- 765.38689 274.1
[M+NH4]+ 784.42799 274.5
[M+K]+ 805.35733 270.7
[M+H-H2O]+ 749.39143 247.6
[M+HCOO]- 811.39237 275.3
[M+CH3COO]- 825.40802 298.3
[M+Na-2H]- 787.36884 297.3
[M]+ 766.39362 308.2
[M]- 766.39472 308.2
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.