CID 101427485

(1s,6r,13s)-6-[1-hydroxy-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

Structural Information

Molecular Formula
C29H34O13
SMILES
CC(CO)([C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C29H34O13/c1-29(11-31,42-28-26(35)25(34)24(33)19(9-30)41-28)21-7-14-15(39-21)5-4-12-23(32)22-13-6-17(36-2)18(37-3)8-16(13)38-10-20(22)40-27(12)14/h4-6,8,19-22,24-26,28,30-31,33-35H,7,9-11H2,1-3H3/t19-,20-,21-,22+,24-,25+,26-,28+,29?/m1/s1
InChIKey
LRSAWVIIJXAORQ-AVAFNCKQSA-N
Compound name
(1S,6R,13S)-6-[1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.19995 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.20723 241.3
[M+Na]+ 613.18917 243.1
[M-H]- 589.19267 236.3
[M+NH4]+ 608.23377 242.2
[M+K]+ 629.16311 245.2
[M+H-H2O]+ 573.19721 236.2
[M+HCOO]- 635.19815 244.0
[M+CH3COO]- 649.21380 247.9
[M+Na-2H]- 611.17462 258.1
[M]+ 590.19940 247.8
[M]- 590.20050 247.8
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.