CID 73122

Methyl (1r,2r,6s,7r,8r,13r,14r,15r,16s)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyloxy)-4,11-dioxo-10-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

Structural Information

Molecular Formula
C32H42O16
SMILES
CC1=C(C(=O)C[C@]2([C@H]1[C@H]([C@@H]3[C@]45[C@@H]2[C@H]([C@@H](C([C@@H]4CC(=O)O3)(OC5)C(=O)OC)O)O)OC(=O)C=C(C)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C32H42O16/c1-11(2)6-16(35)46-24-18-12(3)23(48-28-21(39)20(38)19(37)14(9-33)45-28)13(34)8-30(18,4)25-22(40)26(41)32(29(42)43-5)15-7-17(36)47-27(24)31(15,25)10-44-32/h6,14-15,18-22,24-28,33,37-41H,7-10H2,1-5H3/t14-,15-,18-,19-,20+,21-,22-,24-,25-,26+,27-,28+,30+,31+,32?/m1/s1
InChIKey
ASOOSZCOBHWYHJ-VRLQPTCESA-N
Compound name
methyl (1R,2R,6S,7R,8R,13R,14R,15R,16S)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.2473 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.25458 245.6
[M+Na]+ 705.23652 245.1
[M-H]- 681.24002 242.4
[M+NH4]+ 700.28112 245.9
[M+K]+ 721.21046 243.5
[M+H-H2O]+ 665.24456 240.2
[M+HCOO]- 727.24550 247.7
[M+CH3COO]- 741.26115 251.5
[M+Na-2H]- 703.22197 266.3
[M]+ 682.24675 249.7
[M]- 682.24785 249.7
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.