CID 73348816

Yuanhuaoate b

Structural Information

Molecular Formula
C34H36O11
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]([C@]([C@H]4O)(CO)O)O)O)C)OC(O3)(O2)C6=CC=CC=C6)C(=C)C)OC(=O)C7=CC=CC=C7
InChI
InChI=1S/C34H36O11/c1-17(2)32-26(42-28(38)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,41)29(39)30(40,16-35)25(37)23(33)27(32)43-34(44-32,45-33)21-13-9-6-10-14-21/h5-15,19,22-23,25-27,29,35,37,39-41H,1,16H2,2-4H3/t19-,22-,23+,25+,26-,27-,29-,30-,31-,32+,33+,34?/m1/s1
InChIKey
VVQJQELTMRCJIO-UTJZZAJOSA-N
Compound name
[(1R,2R,6S,7R,8R,9S,10S,11R,15S,16R,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-16-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

620.22577 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.23305 229.9
[M+Na]+ 643.21499 228.3
[M-H]- 619.21849 227.2
[M+NH4]+ 638.25959 229.2
[M+K]+ 659.18893 245.9
[M+H-H2O]+ 603.22303 233.9
[M+HCOO]- 665.22397 231.2
[M+CH3COO]- 679.23962 235.2
[M+Na-2H]- 641.20044 242.0
[M]+ 620.22522 238.0
[M]- 620.22632 238.0
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.