CID 6434191

Mezerein

Structural Information

Molecular Formula
C38H38O10
SMILES
C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H](C6([C@H]4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C=C/C8=CC=CC=C8
InChI
InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28+,30-,31+,32-,33-,34?,35-,36+,37+,38?/m1/s1
InChIKey
DLEDLHFNQDHEOJ-CSWXFLMBSA-N
Compound name
[(1R,2R,6S,7S,10S,11S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E)-5-phenylpenta-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

365
References

30
Patents

654.2465 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.25378 230.1
[M+Na]+ 677.23572 236.7
[M-H]- 653.23922 239.9
[M+NH4]+ 672.28032 236.1
[M+K]+ 693.20966 238.2
[M+H-H2O]+ 637.24376 226.3
[M+HCOO]- 699.24470 225.9
[M+CH3COO]- 713.26035 234.5
[M+Na-2H]- 675.22117 230.8
[M]+ 654.24595 237.9
[M]- 654.24705 237.9
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