CID 5493350

26989-36-6

Structural Information

Molecular Formula
C19H23NO3
SMILES
C=CCN1CC[C@]23CC(=O)CC[C@]2([C@H]1CC4=C3C=C(C=C4)O)O
InChI
InChI=1S/C19H23NO3/c1-2-8-20-9-7-18-12-15(22)5-6-19(18,23)17(20)10-13-3-4-14(21)11-16(13)18/h2-4,11,17,21,23H,1,5-10,12H2/t17-,18-,19-/m1/s1
InChIKey
KIMPCQAMSPRQRE-GUDVDZBRSA-N
Compound name
(1R,9R,10S)-4,10-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.1678 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.175076 175.2
[M+Na]+ 336.157018 181.3
[M-H]- 312.160524 176.4
[M+NH4]+ 331.201623 193.5
[M+K]+ 352.130958 175.2
[M+H-H2O]+ 296.165060 166.7
[M+HCOO]- 358.166001 183.9
[M+CH3COO]- 372.181651 183.6
[M+Na-2H]- 334.142466 179.3
[M]+ 313.16725142 169.3
[M]- 313.16834858 169.3
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.