CID 443722

Sanguinine

Structural Information

Molecular Formula
C16H19NO3
SMILES
CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)O)O
InChI
InChI=1S/C16H19NO3/c1-17-7-6-16-5-4-11(18)8-13(16)20-15-12(19)3-2-10(9-17)14(15)16/h2-5,11,13,18-19H,6-9H2,1H3/t11-,13-,16-/m0/s1
InChIKey
OYSGWKOGUVOGFQ-RBOXIYTFSA-N
Compound name
(1S,12S,14R)-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-9,14-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

238
Patents

273.1365 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.14378 163.0
[M+Na]+ 296.12572 169.9
[M-H]- 272.12922 167.4
[M+NH4]+ 291.17032 181.3
[M+K]+ 312.09966 168.7
[M+H-H2O]+ 256.13376 157.4
[M+HCOO]- 318.13470 175.1
[M+CH3COO]- 332.15035 173.4
[M+Na-2H]- 294.11117 167.2
[M]+ 273.13595 159.2
[M]- 273.13705 159.2
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.