CID 121513839

5,6:14,16-diethylidine-grayanotoxin iii

Structural Information

Molecular Formula
C24H38O6
SMILES
CC1O[C@@H]2C[C@@]34C[C@@]5([C@@H]([C@H]3OC(O5)C)CC[C@H]4[C@@]([C@H]6[C@@]2(O1)C([C@H](C6)O)(C)C)(C)O)C
InChI
InChI=1S/C24H38O6/c1-12-27-18-10-23-11-21(5)14(19(23)28-13(2)29-21)7-8-15(23)22(6,26)16-9-17(25)20(3,4)24(16,18)30-12/h12-19,25-26H,7-11H2,1-6H3/t12?,13?,14-,15+,16+,17+,18-,19-,21-,22-,23+,24+/m1/s1
InChIKey
OGGFJNLHEDPHQD-SQQNBRQQSA-N
Compound name
(1S,3R,7R,9S,11S,12R,13R,16R,17R,21R)-5,8,8,12,19,21-hexamethyl-4,6,18,20-tetraoxahexacyclo[11.9.0.01,17.03,7.07,11.016,21]docosane-9,12-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.26685 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.27413 187.5
[M+Na]+ 445.25607 191.1
[M+NH4]+ 440.30067 199.9
[M+K]+ 461.23001 186.9
[M-H]- 421.25957 191.5
[M+Na-2H]- 443.24152 186.2
[M]+ 422.26630 189.7
[M]- 422.26740 189.7
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.