CID 171117828

Pfaffiaglycoside d

Structural Information

Molecular Formula
C35H58O12
SMILES
CCC(C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)(C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C35H58O12/c1-7-17(31(2,3)47-30-29(43)28(42)27(41)24(16-36)46-30)12-26(40)34(6,44)25-9-11-35(45)19-13-21(37)20-14-22(38)23(39)15-32(20,4)18(19)8-10-33(25,35)5/h13,17-18,20,22-30,36,38-45H,7-12,14-16H2,1-6H3/t17?,18-,20-,22+,23-,24+,25-,26+,27+,28-,29+,30-,32+,33+,34+,35+/m0/s1
InChIKey
QGMWKXLDVRNNNW-YDUWQNJUSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-5-ethyl-2,3-dihydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.3928 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.40008 245.9
[M+Na]+ 693.38202 249.8
[M-H]- 669.38552 243.0
[M+NH4]+ 688.42662 246.9
[M+K]+ 709.35596 244.5
[M+H-H2O]+ 653.39006 232.8
[M+HCOO]- 715.39100 248.7
[M+CH3COO]- 729.40665 266.5
[M+Na-2H]- 691.36747 265.2
[M]+ 670.39225 250.0
[M]- 670.39335 250.0
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.