CID 75154511

Chikusetsusaponin l8

Structural Information

Molecular Formula
C41H70O13
SMILES
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(O6)CO)O)O)O)O)O)C
InChI
InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-51-35-32(49)29(46)24(18-42)52-35)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)23(44)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3
InChIKey
KWRQPASKWCJCPI-UHFFFAOYSA-N
Compound name
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[6-methyl-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

770.4816 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.48888 262.1
[M+Na]+ 793.47082 260.2
[M+NH4]+ 788.51542 260.5
[M+K]+ 809.44476 265.4
[M-H]- 769.47432 254.1
[M+Na-2H]- 791.45627 270.6
[M]+ 770.48105 258.9
[M]- 770.48215 258.9
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.