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 191.5
[M+Na]+ 445.25607 198.6
[M-H]- 421.25957 199.2
[M+NH4]+ 440.30067 212.7
[M+K]+ 461.23001 194.6
[M+H-H2O]+ 405.26411 189.1
[M+HCOO]- 467.26505 192.2
[M+CH3COO]- 481.28070 199.6
[M+Na-2H]- 443.24152 191.6
[M]+ 422.26630 190.6
[M]- 422.26740 190.6
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.