CID 71300418

Al-dihydromansonin

Structural Information

Molecular Formula
C31H48O10
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5(C(CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)OC)OC
InChI
InChI=1S/C31H48O10/c1-17-25(37-3)26(38-4)24(34)27(40-17)41-19-5-10-29(16-32)21-6-9-28(2)20(18-13-23(33)39-15-18)8-12-31(28,36)22(21)7-11-30(29,35)14-19/h13,17,19-22,24-27,32,34-36H,5-12,14-16H2,1-4H3/t17-,19+,20?,21+,22-,24-,25-,26-,27+,28-,29+,30+,31+/m1/s1
InChIKey
NLYFFDUIGDYSGB-XCZZFQFLSA-N
Compound name
3-[(3S,5S,8R,9S,10R,13R,14S)-5,14-dihydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.32477 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.33205 232.0
[M+Na]+ 603.31399 233.7
[M-H]- 579.31749 237.1
[M+NH4]+ 598.35859 243.8
[M+K]+ 619.28793 233.0
[M+H-H2O]+ 563.32203 227.6
[M+HCOO]- 625.32297 228.0
[M+CH3COO]- 639.33862 250.3
[M+Na-2H]- 601.29944 228.2
[M]+ 580.32422 229.5
[M]- 580.32532 229.5
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.