CID 21676234

Dalbin

Structural Information

Molecular Formula
C29H32O13
SMILES
COC1=C(C=C2C(=C1)[C@]3([C@@H](CO2)OC4=C(C3=O)C=CC5=C4C[C@@H](O5)C(=C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)OC
InChI
InChI=1S/C29H32O13/c1-12(10-39-28-25(33)24(32)23(31)21(9-30)41-28)17-6-14-16(40-17)5-4-13-26(14)42-22-11-38-18-8-20(37-3)19(36-2)7-15(18)29(22,35)27(13)34/h4-5,7-8,17,21-25,28,30-33,35H,1,6,9-11H2,2-3H3/t17-,21-,22-,23-,24+,25-,28-,29-/m1/s1
InChIKey
MLGRWAZPBZFAGL-ZHVRRYISSA-N
Compound name
(1R,6R,13R)-13-hydroxy-16,17-dimethoxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-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

1
References

28
Patents

588.18427 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.191546 236.2
[M+Na]+ 611.173488 237.7
[M-H]- 587.176994 232.0
[M+NH4]+ 606.218093 237.3
[M+K]+ 627.147428 239.2
[M+H-H2O]+ 571.181530 231.2
[M+HCOO]- 633.182471 239.2
[M+CH3COO]- 647.198121 243.2
[M+Na-2H]- 609.158936 254.5
[M]+ 588.18372142 244.7
[M]- 588.18481858 244.7
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.