CID 390635

210046-65-4

Structural Information

Molecular Formula
C33H42O10
SMILES
C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4(C[C@@]5([C@H]([C@@]4([C@H]2OC(=O)C)C)CC(C5=O)(C)C)OC(=O)C)C)OC(=O)C)O
InChI
InChI=1S/C33H42O10/c1-17-14-32(39)23(24(17)42-26(37)21-12-10-9-11-13-21)25(40-18(2)34)30(7)16-33(43-20(4)36)22(15-29(5,6)27(33)38)31(30,8)28(32)41-19(3)35/h9-13,17,22-25,28,39H,14-16H2,1-8H3/t17-,22-,23+,24-,25+,28+,30-,31+,32+,33-/m0/s1
InChIKey
IEQTVHJLWRGNIY-ANWQMKQLSA-N
Compound name
[(1R,2R,3R,4S,5S,7R,8R,9S,10S,14S)-2,8,14-triacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

598.2778 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.28508 229.6
[M+Na]+ 621.26702 235.5
[M-H]- 597.27052 236.3
[M+NH4]+ 616.31162 249.2
[M+K]+ 637.24096 234.1
[M+H-H2O]+ 581.27506 230.0
[M+HCOO]- 643.27600 236.3
[M+CH3COO]- 657.29165 256.8
[M+Na-2H]- 619.25247 226.0
[M]+ 598.27725 237.6
[M]- 598.27835 237.6
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.