CID 60166168

Chembl5280640

Structural Information

Molecular Formula
C34H52O11
SMILES
C/C=C/C/C(=C\[C@H]1C/C=C/C=C/C[C@@H]([C@@H](C(=C)[C@H](C/C=C/[C@H](CC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC)O)OC)OO)C)/C
InChI
InChI=1S/C34H52O11/c1-7-8-14-22(2)19-25-16-12-10-9-11-15-23(3)32(45-39)24(4)27(40-5)18-13-17-26(20-29(36)42-25)43-34-31(38)33(41-6)30(37)28(21-35)44-34/h7-13,17,19,23,25-28,30-35,37-39H,4,14-16,18,20-21H2,1-3,5-6H3/b8-7+,11-9+,12-10+,17-13+,22-19-/t23-,25+,26+,27-,28+,30+,31+,32-,33-,34+/m0/s1
InChIKey
FNRWIRHWUOZXPS-JWGGXYRKSA-N
Compound name
(4S,5E,8S,10S,11S,13E,15E,18R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10-hydroperoxy-8-methoxy-11-methyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

636.35095 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.35823 251.7
[M+Na]+ 659.34017 250.6
[M-H]- 635.34367 252.4
[M+NH4]+ 654.38477 244.6
[M+K]+ 675.31411 250.8
[M+H-H2O]+ 619.34821 247.5
[M+HCOO]- 681.34915 253.2
[M+CH3COO]- 695.36480 255.6
[M+Na-2H]- 657.32562 239.5
[M]+ 636.35040 248.6
[M]- 636.35150 248.6
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

No patent data available for this compound.