CID 171666194

Chebi:231480

Structural Information

Molecular Formula
C34H52O9
SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)C(C[C@H]([C@H]5C(O5)(C)C)O)CO)C)([C@H](CC(=O)OC2(C)C)OC(=O)C)C
InChI
InChI=1S/C34H52O9/c1-18(36)40-26-15-25-30(3,4)42-28(39)16-27(41-19(2)37)34(25,9)24-12-13-32(7)21(10-11-23(32)33(24,26)8)20(17-35)14-22(38)29-31(5,6)43-29/h11,20-22,24-27,29,35,38H,10,12-17H2,1-9H3/t20?,21-,22+,24-,25-,26+,27-,29-,32-,33-,34+/m0/s1
InChIKey
BBCQAEMIGQXEIR-JBKRWUOFSA-N
Compound name
[(1R,2R,3S,8R,10R,11R,15S,16S)-3-acetyloxy-15-[(4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1,4-dihydroxybutan-2-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-10-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.36115 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.36843 223.4
[M+Na]+ 627.35037 226.8
[M-H]- 603.35387 229.5
[M+NH4]+ 622.39497 231.2
[M+K]+ 643.32431 230.9
[M+H-H2O]+ 587.35841 223.1
[M+HCOO]- 649.35935 220.1
[M+CH3COO]- 663.37500 259.4
[M+Na-2H]- 625.33582 221.0
[M]+ 604.36060 229.4
[M]- 604.36170 229.4
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

No patent data available for this compound.