CID 117587576

Baccharin

Structural Information

Molecular Formula
C29H38O11
SMILES
C[C@H]([C@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CC[C@@]6([C@H]([C@H]5O3)O6)C)COC(=O)[C@@H]7[C@](O7)([C@H](CO1)O)C)C)CO4)O
InChI
InChI=1S/C29H38O11/c1-15(30)16-7-5-6-8-20(32)37-18-11-19-29(14-36-29)27(18,4)28(10-9-25(2)21(39-25)22(28)38-19)13-35-24(33)23-26(3,40-23)17(31)12-34-16/h5-8,15-19,21-23,30-31H,9-14H2,1-4H3/b7-5+,8-6-/t15-,16-,17+,18-,19-,21+,22-,23-,25-,26-,27-,28-,29+/m1/s1
InChIKey
DGBITFNXKQHKLI-IGAMYEMLSA-N
Compound name
(1R,3S,4S,6R,9R,13S,15R,16S,19R,20E,22Z,26R,27S,28S)-16-hydroxy-19-[(1R)-1-hydroxyethyl]-6,15,27-trimethylspiro[2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-28,2'-oxirane]-12,24-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

0
Patents

562.2414 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.24868 182.0
[M+Na]+ 585.23062 182.6
[M-H]- 561.23412 187.3
[M+NH4]+ 580.27522 175.9
[M+K]+ 601.20456 199.4
[M+H-H2O]+ 545.23866 185.7
[M+HCOO]- 607.23960 169.3
[M+CH3COO]- 621.25525 183.9
[M+Na-2H]- 583.21607 183.6
[M]+ 562.24085 191.8
[M]- 562.24195 191.8
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.