CID 49767729

[ethyl-trihydroxy-dimethoxy-(methoxymethyl)[?]yl] acetate

Structural Information

Molecular Formula
C26H41NO8
SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@](C31)([C@]5(C[C@@H](C6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)OC)O)COC
InChI
InChI=1S/C26H41NO8/c1-6-27-11-23(12-32-3)8-7-17(29)25-15-9-14-16(33-4)10-24(30,18(15)19(14)35-13(2)28)26(31,22(25)27)21(34-5)20(23)25/h14-22,29-31H,6-12H2,1-5H3/t14?,15-,16+,17+,18-,19+,20-,21+,22?,23+,24-,25+,26+/m1/s1
InChIKey
TUFFXFNBZVRWRL-HAUWQEJRSA-N
Compound name
[(1S,2R,3R,4S,6S,8R,9R,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.2832 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.29048 212.7
[M+Na]+ 518.27242 216.3
[M-H]- 494.27592 209.5
[M+NH4]+ 513.31702 232.8
[M+K]+ 534.24636 212.4
[M+H-H2O]+ 478.28046 207.4
[M+HCOO]- 540.28140 209.5
[M+CH3COO]- 554.29705 241.3
[M+Na-2H]- 516.25787 212.2
[M]+ 495.28265 216.0
[M]- 495.28375 216.0
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.