CID 5275791

Segetene a

Structural Information

Molecular Formula
C37H44O14
SMILES
C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4(CC5=C([C@@H](C(C5=O)(C)C)OC(=O)C)[C@]([C@@H]2OC(=O)C)(C4OC(=O)C)C)OC(=O)C)OC(=O)C)O
InChI
InChI=1S/C37H44O14/c1-17-15-36(45)26(27(17)50-31(44)23-13-11-10-12-14-23)30(47-19(3)39)37(51-22(6)42)16-24-25(29(46-18(2)38)34(7,8)28(24)43)35(9,32(36)48-20(4)40)33(37)49-21(5)41/h10-14,17,26-27,29-30,32-33,45H,15-16H2,1-9H3/t17-,26+,27-,29-,30+,32-,33?,35+,36+,37+/m0/s1
InChIKey
SWSXELQHTSGROU-BFWGZRPSSA-N
Compound name
[(1R,2R,3R,4S,5S,7R,8S,9R,11S)-1,2,8,11,16-pentaacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadec-10(14)-enyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

712.27313 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.28041 233.5
[M+Na]+ 735.26235 232.4
[M-H]- 711.26585 234.3
[M+NH4]+ 730.30695 233.1
[M+K]+ 751.23629 214.9
[M+H-H2O]+ 695.27039 246.4
[M+HCOO]- 757.27133 235.1
[M+CH3COO]- 771.28698 276.3
[M+Na-2H]- 733.24780 246.6
[M]+ 712.27258 244.0
[M]- 712.27368 244.0
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.