CID 146684628

Merosterol a

Structural Information

Molecular Formula
C28H32Cl2O8
SMILES
C[C@@]1([C@H](CC[C@]23[C@@H]1[C@H]([C@@H]([C@]4([C@]2(C[C@H]([C@@]5(C4=CC6=C7C(=CC(=C65)Cl)OCO7)C)O)O)C)O)OC3=O)Cl)COC
InChI
InChI=1S/C28H32Cl2O8/c1-24(10-35-4)16(30)5-6-27-21(24)20(38-23(27)33)22(32)26(3)15-7-12-18(13(29)8-14-19(12)37-11-36-14)25(15,2)17(31)9-28(26,27)34/h7-8,16-17,20-22,31-32,34H,5-6,9-11H2,1-4H3/t16-,17+,20+,21+,22-,24-,25-,26-,27+,28-/m0/s1
InChIKey
HBFUMXRTGQYCEA-SCJHGSEDSA-N
Compound name
(1S,2S,4R,5R,17S,18R,19R,20S,21S,22S)-7,22-dichloro-2,4,18-trihydroxy-21-(methoxymethyl)-5,17,21-trimethyl-10,12,26-trioxaheptacyclo[17.5.2.01,20.02,17.05,16.06,14.09,13]hexacosa-6,8,13,15-tetraen-25-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.1474 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.15468 217.0
[M+Na]+ 589.13662 228.8
[M-H]- 565.14012 223.5
[M+NH4]+ 584.18122 237.3
[M+K]+ 605.11056 224.0
[M+H-H2O]+ 549.14466 215.3
[M+HCOO]- 611.14560 209.6
[M+CH3COO]- 625.16125 224.6
[M+Na-2H]- 587.12207 217.2
[M]+ 566.14685 225.5
[M]- 566.14795 225.5
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.