CID 171117863

Derieliptoside c

Structural Information

Molecular Formula
C30H36O13
SMILES
CO[C@H]1C2=C(C3=C(C=C2)O[C@@H](C3)C(=C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@]1(C6=CC(=C(C=C6OC5)OC)OC)O
InChI
InChI=1S/C30H36O13/c1-13(11-40-29-26(34)25(33)24(32)22(10-31)42-29)18-7-15-17(41-18)6-5-14-27(15)43-23-12-39-19-9-21(37-3)20(36-2)8-16(19)30(23,35)28(14)38-4/h5-6,8-9,18,22-26,28-29,31-35H,1,7,10-12H2,2-4H3/t18-,22+,23+,24+,25-,26+,28-,29+,30+/m0/s1
InChIKey
CRZDVLTYGYHJTG-NVPANKJRSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(1R,6S,12S,13S)-13-hydroxy-12,16,17-trimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-6-yl]prop-2-enoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.2156 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.22288 240.4
[M+Na]+ 627.20482 242.0
[M-H]- 603.20832 236.1
[M+NH4]+ 622.24942 241.4
[M+K]+ 643.17876 243.3
[M+H-H2O]+ 587.21286 235.3
[M+HCOO]- 649.21380 243.3
[M+CH3COO]- 663.22945 247.2
[M+Na-2H]- 625.19027 258.9
[M]+ 604.21505 248.9
[M]- 604.21615 248.9
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.