CID 52931437

Karatavigenin b

Structural Information

Molecular Formula
C34H48O7
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@]6([C@@]5(C[C@H]([C@@H](C6)O)OC(=O)C7=CC=CC=C7)C)O)O)C)C)OC1
InChI
InChI=1S/C34H48O7/c1-19-10-13-34(39-18-19)20(2)29-26(41-34)15-24-22-14-28(36)33(38)16-25(35)27(40-30(37)21-8-6-5-7-9-21)17-32(33,4)23(22)11-12-31(24,29)3/h5-9,19-20,22-29,35-36,38H,10-18H2,1-4H3/t19-,20+,22-,23+,24+,25-,26+,27-,28-,29+,31+,32-,33+,34-/m1/s1
InChIKey
HBGXWELPRPGLBB-AJIQOSEBSA-N
Compound name
[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-16,18,19-trihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.34 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.34728 235.8
[M+Na]+ 591.32922 238.4
[M-H]- 567.33272 241.7
[M+NH4]+ 586.37382 249.8
[M+K]+ 607.30316 234.6
[M+H-H2O]+ 551.33726 228.1
[M+HCOO]- 613.33820 230.2
[M+CH3COO]- 627.35385 238.8
[M+Na-2H]- 589.31467 229.4
[M]+ 568.33945 229.0
[M]- 568.34055 229.0
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.