CID 25129429

Etnangien

Structural Information

Molecular Formula
C49H76O11
SMILES
C[C@H]1C/C=C/C=C\C[C@H](CCC[C@H](C[C@H](OC(=O)C[C@H]([C@H]([C@@H]([C@H]([C@@H]1O)C)O)C)O)[C@H](C)[C@@H](/C=C(\C)/C=C/C=C/C=C/C=C/C=C/C[C@@H](/C=C(\C)/CCC(=O)O)O)O)O)OC
InChI
InChI=1S/C49H76O11/c1-34(22-17-13-11-9-8-10-12-14-19-24-40(50)30-35(2)28-29-46(54)55)31-43(52)37(4)45-32-41(51)25-21-27-42(59-7)26-20-16-15-18-23-36(3)48(57)39(6)49(58)38(5)44(53)33-47(56)60-45/h8-20,22,30-31,36-45,48-53,57-58H,21,23-29,32-33H2,1-7H3,(H,54,55)/b9-8+,12-10+,13-11+,18-15+,19-14+,20-16-,22-17+,34-31+,35-30+/t36-,37+,38+,39-,40-,41+,42+,43+,44+,45-,48+,49-/m0/s1
InChIKey
VHPBIOVAVQXSJO-DLGDGFEOSA-N
Compound name
(4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-4,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

53
Patents

840.53876 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.54604 291.9
[M+Na]+ 863.52798 294.7
[M-H]- 839.53148 291.3
[M+NH4]+ 858.57258 252.7
[M+K]+ 879.50192 275.8
[M+H-H2O]+ 823.53602 263.5
[M+HCOO]- 885.53696 255.3
[M+CH3COO]- 899.55261 287.9
[M+Na-2H]- 861.51343 314.5
[M]+ 840.53821 305.1
[M]- 840.53931 305.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe