CID 15560101

Mansonin

Structural Information

Molecular Formula
C31H46O10
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@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)OC)O
InChI
InChI=1S/C31H46O10/c1-17-24(34)25(37-3)26(38-4)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/h13,16-17,19-22,24-27,34-36H,5-12,14-15H2,1-4H3/t17-,19+,20-,21+,22-,24-,25+,26-,27+,28-,29+,30+,31+/m1/s1
InChIKey
BGGIZHKHJBQRTI-VTYGAKHASA-N
Compound name
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

577
Patents

578.3091 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.31638 230.1
[M+Na]+ 601.29832 232.5
[M-H]- 577.30182 236.5
[M+NH4]+ 596.34292 242.6
[M+K]+ 617.27226 231.8
[M+H-H2O]+ 561.30636 225.4
[M+HCOO]- 623.30730 227.7
[M+CH3COO]- 637.32295 251.5
[M+Na-2H]- 599.28377 226.6
[M]+ 578.30855 228.4
[M]- 578.30965 228.4
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