CID 12312886

465-84-9

Structural Information

Molecular Formula
C30H46O9
SMILES
C[C@@H]1[C@H]([C@H](C[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)CO)OC)O
InChI
InChI=1S/C30H46O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,17,19-23,25-26,31,33-35H,4-11,13-16H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1
InChIKey
WPKQVDYSPWCVGM-ZNDDOCHDSA-N
Compound name
3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-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

7
References

75
Patents

550.3142 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.321476 227.2
[M+Na]+ 573.303418 229.0
[M-H]- 549.306924 232.3
[M+NH4]+ 568.348023 240.1
[M+K]+ 589.277358 227.2
[M+H-H2O]+ 533.311460 222.3
[M+HCOO]- 595.312401 223.5
[M+CH3COO]- 609.328051 230.8
[M+Na-2H]- 571.288866 223.3
[M]+ 550.31365142 222.4
[M]- 550.31474858 222.4
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