CID 5380394

Cevadine

Structural Information

Molecular Formula
C32H49NO9
SMILES
C/C=C(/C)\C(=O)O[C@H]1CC[C@]2([C@H]3[C@@]1(O[C@@]24C[C@]5([C@@H]6CN7C[C@H](CC[C@H]7[C@@]([C@]6([C@H](C[C@]5([C@@H]4CC3)O)O)O)(C)O)C)O)O)C
InChI
InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1
InChIKey
DBUCFOVFALNEOO-HWBIYQLFSA-N
Compound name
[(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

812
References

3108
Patents

591.34076 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.34804 236.4
[M+Na]+ 614.32998 240.3
[M-H]- 590.33348 232.3
[M+NH4]+ 609.37458 254.3
[M+K]+ 630.30392 236.1
[M+H-H2O]+ 574.33802 230.8
[M+HCOO]- 636.33896 222.3
[M+CH3COO]- 650.35461 237.2
[M+Na-2H]- 612.31543 263.7
[M]+ 591.34021 255.9
[M]- 591.34131 255.9
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