CID 78358520

Refchem:1093001

Structural Information

Molecular Formula
C25H41NO8
SMILES
CCN1CC2([C@H]3C(C4C1C3(C(CC2O)OC)C5C[C@@]6([C@H](C[C@]4([C@H]5C6O)O)OC)O)OC)COC
InChI
InChI=1S/C25H41NO8/c1-6-26-10-22(11-31-2)13(27)7-14(32-3)25-12-8-23(29)15(33-4)9-24(30,16(12)21(23)28)17(20(25)26)18(34-5)19(22)25/h12-21,27-30H,6-11H2,1-5H3/t12?,13?,14?,15-,16+,17?,18?,19+,20?,21?,22?,23-,24+,25?/m0/s1
InChIKey
WZGCQIYOKDLWMF-MNDTZMJDSA-N
Compound name
(3R,5R,6S,8R,17S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,8,14-tetrol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

483.2832 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.29048 210.0
[M+Na]+ 506.27242 214.6
[M-H]- 482.27592 206.2
[M+NH4]+ 501.31702 230.4
[M+K]+ 522.24636 210.2
[M+H-H2O]+ 466.28046 205.2
[M+HCOO]- 528.28140 206.6
[M+CH3COO]- 542.29705 238.4
[M+Na-2H]- 504.25787 210.3
[M]+ 483.28265 213.4
[M]- 483.28375 213.4
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.