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

literature stripe

Patent stripe

patents stripe