CID 131752636

Quinquenoside f1

Structural Information

Molecular Formula
C42H74O15
SMILES
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(CCC(C(C)(C)O)O)O)C)O)C)C
InChI
InChI=1S/C42H74O15/c1-37(2)24-10-15-40(6)25(17-21(45)28-20(9-14-41(28,40)7)42(8,53)16-11-26(46)38(3,4)52)39(24,5)13-12-27(37)56-36-34(32(50)30(48)23(19-44)55-36)57-35-33(51)31(49)29(47)22(18-43)54-35/h20-36,43-53H,9-19H2,1-8H3
InChIKey
UGMWBGKFEUXCMG-UHFFFAOYSA-N
Compound name
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-(2,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

818.50275 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.51003 267.6
[M+Na]+ 841.49197 265.5
[M+NH4]+ 836.53657 266.2
[M+K]+ 857.46591 271.5
[M-H]- 817.49547 259.9
[M+Na-2H]- 839.47742 279.6
[M]+ 818.50220 264.7
[M]- 818.50330 264.7
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