CID 6436238

Baccharinol

Structural Information

Molecular Formula
C29H38O11
SMILES
CC1=C[C@@H]2[C@@]3(C[C@H]1O)COC(=O)[C@@H]4[C@](O4)([C@H](CO[C@H](/C=C/C=C\C(=O)O[C@H]5[C@]3([C@]6(CO6)[C@@H](C5)O2)C)[C@@H](C)O)O)C
InChI
InChI=1S/C29H38O11/c1-15-9-21-28(11-17(15)31)13-36-25(34)24-26(3,40-24)19(32)12-35-18(16(2)30)7-5-6-8-23(33)39-20-10-22(38-21)29(14-37-29)27(20,28)4/h5-9,16-22,24,30-32H,10-14H2,1-4H3/b7-5+,8-6-/t16-,17-,18-,19+,20-,21-,22-,24-,26-,27-,28-,29+/m1/s1
InChIKey
ZGOCMMMDEQOCDU-OIFNLFKASA-N
Compound name
(1R,3R,6R,8R,12S,14R,15S,18R,19E,21Z,25R,26S,27S)-6,15-dihydroxy-18-[(1R)-1-hydroxyethyl]-5,14,26-trimethylspiro[2,10,13,17,24-pentaoxapentacyclo[23.2.1.03,8.08,26.012,14]octacosa-4,19,21-triene-27,2'-oxirane]-11,23-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

562.2414 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.24868 185.3
[M+Na]+ 585.23062 196.3
[M+NH4]+ 580.27522 194.7
[M+K]+ 601.20456 194.2
[M-H]- 561.23412 205.4
[M+Na-2H]- 583.21607 191.6
[M]+ 562.24085 195.0
[M]- 562.24195 195.0
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

patents stripe