CID 5280486

Raucaffricine

Structural Information

Molecular Formula
C27H32N2O8
SMILES
C/C=C/1\[C@@H]2C[C@H]3C4=NC5=CC=CC=C5[C@]46C[C@@H](C2[C@H]6OC(=O)C)N3[C@@H]1O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19?,20+,21-,22+,24+,25+,26-,27+/m0/s1
InChIKey
OSJPGOJPRNTSHP-ICYIRATMSA-N
Compound name
[(1R,10S,12R,13E,14R,16S,18R)-13-ethylidene-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

26
Patents

512.2159 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.22318 213.9
[M+Na]+ 535.20512 220.3
[M+NH4]+ 530.24972 221.2
[M+K]+ 551.17906 218.7
[M-H]- 511.20862 212.0
[M+Na-2H]- 533.19057 203.8
[M]+ 512.21535 214.0
[M]- 512.21645 214.0
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