CID 24840727

102504-19-8

Structural Information

Molecular Formula
C26H29NO9
SMILES
CN1C2CC(CC1COC2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)OC(=O)[C@H]([C@@H](C(=O)O)O)O
InChI
InChI=1S/C26H29NO9/c1-27-18-12-20(13-19(27)15-34-14-18)35-25(33)26(16-8-4-2-5-9-16,17-10-6-3-7-11-17)36-24(32)22(29)21(28)23(30)31/h2-11,18-22,28-29H,12-15H2,1H3,(H,30,31)/t18?,19?,20?,21-,22-/m0/s1
InChIKey
HPRVZXYTOWSBTN-IOHZUATHSA-N
Compound name
(2S,3S)-2,3-dihydroxy-4-[2-[(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]-2-oxo-1,1-diphenylethoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.18423 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.19151 208.7
[M+Na]+ 522.17345 206.1
[M-H]- 498.17695 210.6
[M+NH4]+ 517.21805 209.8
[M+K]+ 538.14739 207.3
[M+H-H2O]+ 482.18149 199.4
[M+HCOO]- 544.18243 211.2
[M+CH3COO]- 558.19808 234.6
[M+Na-2H]- 520.15890 208.1
[M]+ 499.18368 206.6
[M]- 499.18478 206.6
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.