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

literature stripe

Patent stripe

patents stripe