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]+ 397.25848 191.4
[M+Na]+ 419.24042 198.6
[M-H]- 395.24392 195.5
[M+NH4]+ 414.28502 214.7
[M+K]+ 435.21436 193.1
[M+H-H2O]+ 379.24846 190.3
[M+HCOO]- 441.24940 194.0
[M+CH3COO]- 455.26505 199.2
[M+Na-2H]- 417.22587 191.7
[M]+ 396.25065 188.6
[M]- 396.25175 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.