CID 6478317

Methyl (z)-3-[(2r,3s,4s,9r,10s)-4,5,9,10-tetrahydroxy-2,3,8,8-tetramethyl-3,4,9,10-tetrahydro-2h-pyrano[2,3-f]chromen-6-yl]hex-2-enoate

Structural Information

Molecular Formula
C23H32O8
SMILES
CCC/C(=C/C(=O)OC)/C1=C2C(=C3C(=C1O)[C@H]([C@@H]([C@H](O3)C)C)O)[C@@H]([C@H](C(O2)(C)C)O)O
InChI
InChI=1S/C23H32O8/c1-7-8-12(9-13(24)29-6)14-18(26)15-17(25)10(2)11(3)30-20(15)16-19(27)22(28)23(4,5)31-21(14)16/h9-11,17,19,22,25-28H,7-8H2,1-6H3/b12-9-/t10-,11-,17+,19+,22-/m1/s1
InChIKey
XPVVRGVGIKDQIC-WSBPYLINSA-N
Compound name
methyl (Z)-3-[(2R,3S,4S,9R,10S)-4,5,9,10-tetrahydroxy-2,3,8,8-tetramethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-6-yl]hex-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.20972 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.21700 204.1
[M+Na]+ 459.19894 210.5
[M-H]- 435.20244 205.3
[M+NH4]+ 454.24354 213.4
[M+K]+ 475.17288 210.0
[M+H-H2O]+ 419.20698 198.6
[M+HCOO]- 481.20792 208.9
[M+CH3COO]- 495.22357 230.2
[M+Na-2H]- 457.18439 201.4
[M]+ 436.20917 207.9
[M]- 436.21027 207.9
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.