CID 52936860

1262842-68-1

Structural Information

Molecular Formula
C33H42O12
SMILES
C[C@H]1C[C@H]2[C@]3([C@@H]([C@@H]([C@]([C@@H]([C@@H]3[C@@H]([C@@]4([C@H]([C@@]2([C@H]1O)O4)O)C)OC(=O)C)OC(=O)C)(C(=C)C)OC(=O)C5=CC=CC=C5)OC(=O)C)C)O
InChI
InChI=1S/C33H42O12/c1-15(2)32(44-28(38)21-12-10-9-11-13-21)25(41-18(5)34)17(4)31(40)22-14-16(3)24(37)33(22)29(39)30(8,45-33)26(42-19(6)35)23(31)27(32)43-20(7)36/h9-13,16-17,22-27,29,37,39-40H,1,14H2,2-8H3/t16-,17+,22-,23-,24-,25-,26-,27+,29+,30+,31-,32-,33+/m0/s1
InChIKey
LZUPONYGHMLQEQ-XIBSZNTPSA-N
Compound name
[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13S,15R)-8,10,12-triacetyloxy-2,6,15-trihydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-9-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.26764 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.27492 253.4
[M+Na]+ 653.25686 256.0
[M-H]- 629.26036 257.9
[M+NH4]+ 648.30146 258.9
[M+K]+ 669.23080 258.2
[M+H-H2O]+ 613.26490 250.8
[M+HCOO]- 675.26584 251.0
[M+CH3COO]- 689.28149 261.4
[M+Na-2H]- 651.24231 249.7
[M]+ 630.26709 264.2
[M]- 630.26819 264.2
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.