CID 171116455

Glutinosterone

Structural Information

Molecular Formula
C28H44O8
SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3([C@@H]([C@@H]([C@@H](C4)O)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CC(=C)C(C)(C)O)O)O)O
InChI
InChI=1S/C28H44O8/c1-14(24(2,3)34)11-21(31)27(6,35)20-8-10-28(36)16-12-18(29)17-13-19(30)22(32)23(33)26(17,5)15(16)7-9-25(20,28)4/h12,15,17,19-23,30-36H,1,7-11,13H2,2-6H3/t15-,17-,19+,20-,21+,22+,23+,25+,26+,27+,28+/m0/s1
InChIKey
XOXZUBARLRMAEA-ZCXRSSHBSA-N
Compound name
(1S,2R,3R,5R,9R,10R,13R,14S,17S)-1,2,3,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methyl-5-methylideneheptan-2-yl]-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

508.30362 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.31090 221.8
[M+Na]+ 531.29284 223.3
[M-H]- 507.29634 216.0
[M+NH4]+ 526.33744 234.3
[M+K]+ 547.26678 220.2
[M+H-H2O]+ 491.30088 221.9
[M+HCOO]- 553.30182 214.7
[M+CH3COO]- 567.31747 235.9
[M+Na-2H]- 529.27829 221.1
[M]+ 508.30307 216.1
[M]- 508.30417 216.1
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.