CID 5745816

63868-43-9

Structural Information

Molecular Formula
C17H23NO3
SMILES
CN1CC[C@]23CCC[C@H]([C@H]2[C@H]1CC4=C3C(=C(C=C4)O)O)O
InChI
InChI=1S/C17H23NO3/c1-18-8-7-17-6-2-3-12(19)15(17)11(18)9-10-4-5-13(20)16(21)14(10)17/h4-5,11-12,15,19-21H,2-3,6-9H2,1H3/t11-,12-,15-,17+/m1/s1
InChIKey
ZVVPOIIWSXKHNF-RYPCIWMOSA-N
Compound name
(1R,9R,10R,11R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,11-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.1678 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.175076 168.9
[M+Na]+ 312.157018 174.7
[M-H]- 288.160524 169.1
[M+NH4]+ 307.201623 186.0
[M+K]+ 328.130958 169.3
[M+H-H2O]+ 272.165060 161.3
[M+HCOO]- 334.166001 176.4
[M+CH3COO]- 348.181651 177.3
[M+Na-2H]- 310.142466 171.9
[M]+ 289.16725142 162.0
[M]- 289.16834858 162.0
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.