CID 3071735

Pasakbumin-b

Structural Information

Molecular Formula
C20H24O10
SMILES
CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3C45[C@@H]2[C@](CO4)([C@@H]([C@]6([C@@]5([C@H](C(=O)O3)O)O)CO6)O)O)C)O
InChI
InChI=1S/C20H24O10/c1-7-3-9(21)11(22)16(2)8(7)4-10-19-14(16)17(26,5-29-19)15(25)18(6-28-18)20(19,27)12(23)13(24)30-10/h3,8,10-12,14-15,22-23,25-27H,4-6H2,1-2H3/t8-,10+,11+,12-,14-,15-,16+,17+,18-,19?,20+/m0/s1
InChIKey
WWWSEYPAQRJFGL-AOKOONSQSA-N
Compound name
(4S,5S,6S,7S,8R,11R,13S,17S,18S,19S)-4,5,7,8,17-pentahydroxy-14,18-dimethylspiro[2,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-9,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.13693 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.14421 189.8
[M+Na]+ 447.12615 198.7
[M+NH4]+ 442.17075 202.2
[M+K]+ 463.10009 192.0
[M-H]- 423.12965 199.8
[M+Na-2H]- 445.11160 193.0
[M]+ 424.13638 195.7
[M]- 424.13748 195.7
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.