CID 127410

Ll-d49194alpha1

Structural Information

Molecular Formula
C48H64O22
SMILES
CC1C(C(CC(O1)OC2C(OC(CC2(C)O)OC(C34C5(CO5)C6(C(O3)C(O4)C7=C(O6)C8=C(C=C7C)C(=C9C(CC(C(=O)C9=C8O)O)OC1CC(C(C(O1)C)OC(=O)C)(C)O)OC)OC)OC)C)(C)O)O
InChI
InChI=1S/C48H64O22/c1-18-12-23-30(34(52)32-31(35(23)57-9)25(13-24(50)33(32)51)65-26-15-44(7,55)39(20(3)62-26)64-22(5)49)36-29(18)37-41-47(59-11,68-36)46(17-60-46)48(69-37,70-41)42(58-10)67-28-16-45(8,56)40(21(4)63-28)66-27-14-43(6,54)38(53)19(2)61-27/h12,19-21,24-28,37-42,50,52-56H,13-17H2,1-11H3
InChIKey
FZSZABYRGYFXRS-UHFFFAOYSA-N
Compound name
[6-[19-[[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-methoxymethyl]-10,13-dihydroxy-6,17-dimethoxy-3-methyl-11-oxospiro[16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaene-18,2'-oxirane]-8-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

17
Patents

992.3889 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.39618 286.3
[M+Na]+ 1015.3781 289.0
[M-H]- 991.38162 287.0
[M+NH4]+ 1010.4227 288.8
[M+K]+ 1031.3521 287.1
[M+H-H2O]+ 975.38616 287.6
[M+HCOO]- 1037.3871 289.6
[M+CH3COO]- 1051.4028 292.1
[M+Na-2H]- 1013.3636 307.7
[M]+ 992.38835 295.8
[M]- 992.38945 295.8
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

patents stripe