CID 71593549

Genkwanineviii

Structural Information

Molecular Formula
C34H38O9
SMILES
C[C@H]1C[C@H]2[C@@]34[C@@H](C[C@]5([C@@H]([C@@H]3[C@H]6[C@](O6)([C@H]([C@@]2([C@H]1OC(=O)C7=CC=CC=C7)O)O)CO)OC(O5)(O4)C8=CC=CC=C8)C(=C)C)C
InChI
InChI=1S/C34H38O9/c1-18(2)30-16-20(4)33-23-15-19(3)25(39-28(36)21-11-7-5-8-12-21)32(23,38)29(37)31(17-35)27(40-31)24(33)26(30)41-34(42-30,43-33)22-13-9-6-10-14-22/h5-14,19-20,23-27,29,35,37-38H,1,15-17H2,2-4H3/t19-,20+,23+,24+,25-,26+,27-,29+,30+,31-,32+,33-,34?/m0/s1
InChIKey
GTAFWCGUENLFRZ-HUKYAWAZSA-N
Compound name
[(1R,2R,4S,5S,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

590.2516 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.25888 214.1
[M+Na]+ 613.24082 220.5
[M-H]- 589.24432 224.0
[M+NH4]+ 608.28542 222.3
[M+K]+ 629.21476 222.7
[M+H-H2O]+ 573.24886 210.1
[M+HCOO]- 635.24980 209.5
[M+CH3COO]- 649.26545 219.5
[M+Na-2H]- 611.22627 215.5
[M]+ 590.25105 220.0
[M]- 590.25215 220.0
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.