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]+ 423.274126 191.5
[M+Na]+ 445.256068 198.6
[M-H]- 421.259574 199.2
[M+NH4]+ 440.300673 212.7
[M+K]+ 461.230008 194.6
[M+H-H2O]+ 405.264110 189.1
[M+HCOO]- 467.265051 192.2
[M+CH3COO]- 481.280701 199.6
[M+Na-2H]- 443.241516 191.6
[M]+ 422.26630142 190.6
[M]- 422.26739858 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.