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

49
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

literature stripe

Patent stripe

patents stripe