CID 86574649

[(1s,13s)-15,18-dihydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate

Structural Information

Molecular Formula
C18H19NO6
SMILES
CC(=O)OC1C2=CC3=C(C=C2[C@@]45C=CC(C[C@@H]4N1CC5O)O)OCO3
InChI
InChI=1S/C18H19NO6/c1-9(20)25-17-11-5-13-14(24-8-23-13)6-12(11)18-3-2-10(21)4-15(18)19(17)7-16(18)22/h2-3,5-6,10,15-17,21-22H,4,7-8H2,1H3/t10?,15-,16?,17?,18-/m0/s1
InChIKey
TYNGONFYARNAQD-MAEUDCQOSA-N
Compound name
[(1S,13S)-15,18-dihydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.12125 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.12853 174.7
[M+Na]+ 368.11047 182.1
[M-H]- 344.11397 179.5
[M+NH4]+ 363.15507 191.8
[M+K]+ 384.08441 180.4
[M+H-H2O]+ 328.11851 169.5
[M+HCOO]- 390.11945 184.0
[M+CH3COO]- 404.13510 184.8
[M+Na-2H]- 366.09592 176.5
[M]+ 345.12070 176.2
[M]- 345.12180 176.2
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.