CID 3042240

5,6-ethylidene-grayanotoxin iii

Structural Information

Molecular Formula
C22H36O6
SMILES
CC1O[C@@H]2CC34C[C@@](C([C@@H]3O)CC[C@H]4[C@@]([C@H]5C2(O1)C([C@H](C5)O)(C)C)(C)O)(C)O
InChI
InChI=1S/C22H36O6/c1-11-27-16-9-21-10-19(4,25)12(17(21)24)6-7-13(21)20(5,26)14-8-15(23)18(2,3)22(14,16)28-11/h11-17,23-26H,6-10H2,1-5H3/t11?,12?,13-,14-,15-,16+,17-,19+,20+,21?,22?/m0/s1
InChIKey
YVXPTZDFOGVPAR-RRPUXGMQSA-N
Compound name
(3R,9S,11S,12R,13R,17R,19S)-5,8,8,12,17-pentamethyl-4,6-dioxapentacyclo[14.2.1.01,13.03,7.07,11]nonadecane-9,12,17,19-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.2512 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.258476 191.4
[M+Na]+ 419.240418 198.6
[M-H]- 395.243924 195.5
[M+NH4]+ 414.285023 214.7
[M+K]+ 435.214358 193.1
[M+H-H2O]+ 379.248460 190.3
[M+HCOO]- 441.249401 194.0
[M+CH3COO]- 455.265051 199.2
[M+Na-2H]- 417.225866 191.7
[M]+ 396.25065142 188.7
[M]- 396.25174858 188.7
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.