CID 98041172

Ns00073153

Structural Information

Molecular Formula
C46H51N3O10
SMILES
COC1=CC(=CC(=C1OCC2=CC=CC=C2)OC)C(=O)N[C@@H](CC3=CC=CC=C3)[C@H](CN(CC[C@@H]4CC[C@@H]5[C@@H](C4)OCO5)C(=O)CCN6C(=O)C7=CC=CC=C7C6=O)O
InChI
InChI=1S/C46H51N3O10/c1-55-40-25-33(26-41(56-2)43(40)57-28-32-13-7-4-8-14-32)44(52)47-36(23-30-11-5-3-6-12-30)37(50)27-48(21-19-31-17-18-38-39(24-31)59-29-58-38)42(51)20-22-49-45(53)34-15-9-10-16-35(34)46(49)54/h3-16,25-26,31,36-39,50H,17-24,27-29H2,1-2H3,(H,47,52)/t31-,36-,37-,38+,39+/m0/s1
InChIKey
PJQGNNQTZMYXOB-QWEUBNIPSA-N
Compound name
N-[(2S,3S)-4-[2-[(3aR,5S,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]ethyl-[3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-dimethoxy-4-phenylmethoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

805.3574 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.36468 277.7
[M+Na]+ 828.34662 270.5
[M-H]- 804.35012 291.4
[M+NH4]+ 823.39122 269.2
[M+K]+ 844.32056 273.5
[M+H-H2O]+ 788.35466 266.1
[M+HCOO]- 850.35560 283.4
[M+CH3COO]- 864.37125 302.4
[M+Na-2H]- 826.33207 297.4
[M]+ 805.35685 309.0
[M]- 805.35795 309.0
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.