CID 442769

Dalpanin

Structural Information

Molecular Formula
C26H30O12
SMILES
CC(C)(C1CC2=CC(=C(C=C2O1)O)C3COC4=C(C(=CC(=C4C3=O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI
InChI=1S/C26H30O12/c1-26(2,35)17-4-9-3-10(12(28)6-15(9)37-17)11-8-36-24-18(20(11)31)13(29)5-14(30)19(24)25-23(34)22(33)21(32)16(7-27)38-25/h3,5-6,11,16-17,21-23,25,27-30,32-35H,4,7-8H2,1-2H3/t11?,16-,17?,21-,22+,23-,25+/m1/s1
InChIKey
FBAPMDCZDDOJRF-VEWMLLAHSA-N
Compound name
5,7-dihydroxy-3-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

534.1737 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.18098 226.8
[M+Na]+ 557.16292 230.7
[M-H]- 533.16642 222.8
[M+NH4]+ 552.20752 228.4
[M+K]+ 573.13686 231.4
[M+H-H2O]+ 517.17096 218.9
[M+HCOO]- 579.17190 230.5
[M+CH3COO]- 593.18755 243.4
[M+Na-2H]- 555.14837 245.3
[M]+ 534.17315 234.2
[M]- 534.17425 234.2
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

patents stripe