CID 14236585

3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-17-[1-[5-methyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]ethyl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one

Structural Information

Molecular Formula
C45H72O17
SMILES
CC1CCC(OC1OC2C(C(C(C(O2)C)O)O)O)C(C)C3CCC4C3(CCC5C4=CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C
InChI
InChI=1S/C45H72O17/c1-18-7-10-29(59-40(18)62-42-38(55)35(52)32(49)21(4)57-42)19(2)24-8-9-25-23-16-28(47)27-15-22(11-13-45(27,6)26(23)12-14-44(24,25)5)58-43-39(36(53)33(50)30(17-46)60-43)61-41-37(54)34(51)31(48)20(3)56-41/h16,18-22,24-27,29-43,46,48-55H,7-15,17H2,1-6H3
InChIKey
OFFJUHSISSNBNT-UHFFFAOYSA-N
Compound name
3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-17-[1-[5-methyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]ethyl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3376
Patents

884.4769 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.48418 292.7
[M+Na]+ 907.46612 293.3
[M-H]- 883.46962 287.7
[M+NH4]+ 902.51072 292.9
[M+K]+ 923.44006 293.9
[M+H-H2O]+ 867.47416 288.2
[M+HCOO]- 929.47510 293.7
[M+CH3COO]- 943.49075 296.4
[M+Na-2H]- 905.45157 317.0
[M]+ 884.47635 297.1
[M]- 884.47745 297.1
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