CID 24865196

Stoloniferone s

Structural Information

Molecular Formula
C29H46O5
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(C(=O)[C@@H](C=C4)O)C)O)O)O)C)[C@H]5C[C@@H]5[C@H](C)C(C)C
InChI
InChI=1S/C29H46O5/c1-14(2)15(3)17-11-18(17)16(4)20-7-8-21-19-12-24(32)29(34)10-9-22(30)26(33)28(29,6)25(19)23(31)13-27(20,21)5/h9-10,14-25,30-32,34H,7-8,11-13H2,1-6H3/t15-,16-,17-,18-,19+,20-,21+,22-,23-,24-,25-,27-,28+,29+/m1/s1
InChIKey
VLHHDCPLZKAFIF-SEQHCROOSA-N
Compound name
(2R,5R,6R,8S,9S,10R,11R,13R,14S,17R)-2,5,6,11-tetrahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.33453 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.34181 209.5
[M+Na]+ 497.32375 213.9
[M-H]- 473.32725 211.4
[M+NH4]+ 492.36835 221.0
[M+K]+ 513.29769 209.3
[M+H-H2O]+ 457.33179 208.1
[M+HCOO]- 519.33273 207.3
[M+CH3COO]- 533.34838 238.3
[M+Na-2H]- 495.30920 202.9
[M]+ 474.33398 207.7
[M]- 474.33508 207.7
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

No patent data available for this compound.