CID 171116441

Mantuoluoside a

Structural Information

Molecular Formula
C34H56O10
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3([C@H](C[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)O)C)[C@@H](C/C(=C(/C)\CO)/C)O
InChI
InChI=1S/C34H56O10/c1-16(17(2)14-35)10-24(37)18(3)21-6-7-22-28-23(8-9-33(21,22)4)34(5)19(12-25(28)38)11-20(13-27(34)39)43-32-31(42)30(41)29(40)26(15-36)44-32/h12,18,20-32,35-42H,6-11,13-15H2,1-5H3/b17-16-/t18-,20+,21+,22-,23-,24+,25+,26+,27-,28-,29+,30-,31+,32+,33+,34-/m0/s1
InChIKey
YIDFBVOIHQLSKC-XGWUUIJSSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(1S,3R,7S,8S,9S,10R,13R,14S,17R)-17-[(Z,2S,3R)-3,7-dihydroxy-5,6-dimethylhept-5-en-2-yl]-1,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.3873 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.39458 243.8
[M+Na]+ 647.37652 246.4
[M-H]- 623.38002 240.8
[M+NH4]+ 642.42112 244.8
[M+K]+ 663.35046 243.7
[M+H-H2O]+ 607.38456 230.3
[M+HCOO]- 669.38550 246.5
[M+CH3COO]- 683.40115 260.9
[M+Na-2H]- 645.36197 264.8
[M]+ 624.38675 252.9
[M]- 624.38785 252.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.