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]+ 290.17508 168.9
[M+Na]+ 312.15702 174.7
[M-H]- 288.16052 169.1
[M+NH4]+ 307.20162 186.0
[M+K]+ 328.13096 169.3
[M+H-H2O]+ 272.16506 161.3
[M+HCOO]- 334.16600 176.4
[M+CH3COO]- 348.18165 177.3
[M+Na-2H]- 310.14247 171.9
[M]+ 289.16725 162.0
[M]- 289.16835 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.