CID 171119177

Acaulesterone

Structural Information

Molecular Formula
C29H44O11
SMILES
C[C@]12C[C@H]([C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CC5(C(C(=O)OC5(C)C)O)O)O)O)O)O
InChI
InChI=1S/C29H44O11/c1-24(2)29(39,22(35)23(36)40-24)12-20(34)27(5,37)19-6-7-28(38)14-9-15(30)13-8-16(31)17(32)10-25(13,3)21(14)18(33)11-26(19,28)4/h9,13,16-22,31-35,37-39H,6-8,10-12H2,1-5H3/t13-,16+,17-,18+,19-,20+,21+,22?,25-,26+,27+,28+,29?/m0/s1
InChIKey
FHHPAOMWMLUKQV-OMGVEKSDSA-N
Compound name
4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,4-dihydroxy-5,5-dimethyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.2884 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.29568 224.6
[M+Na]+ 591.27762 229.4
[M-H]- 567.28112 223.0
[M+NH4]+ 586.32222 226.1
[M+K]+ 607.25156 226.1
[M+H-H2O]+ 551.28566 212.8
[M+HCOO]- 613.28660 228.3
[M+CH3COO]- 627.30225 244.9
[M+Na-2H]- 589.26307 239.6
[M]+ 568.28785 226.2
[M]- 568.28895 226.2
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.