CID 176457035

Nicansteroidin a

Structural Information

Molecular Formula
C31H42O8
SMILES
C[C@H]([C@H]1CC(C(=C)C(=O)O1)(C)C)[C@@]2(C[C@@H]([C@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6)C)O5)C)O)OC(=O)C)O
InChI
InChI=1S/C31H42O8/c1-16(21-14-26(4,5)17(2)25(34)38-21)29(35)15-24(37-18(3)32)31(36)20-13-23-30(39-23)11-8-9-22(33)28(30,7)19(20)10-12-27(29,31)6/h8-9,16,19-21,23-24,35-36H,2,10-15H2,1,3-7H3/t16-,19+,20-,21-,23-,24+,27-,28+,29-,30-,31-/m1/s1
InChIKey
SMVPIWYJKIKQBD-QIOQKSPHSA-N
Compound name
[(1S,2R,7S,9R,11R,12S,13S,15R,16R)-15-[(1R)-1-[(2R)-4,4-dimethyl-5-methylidene-6-oxooxan-2-yl]ethyl]-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

542.28796 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.29524 216.0
[M+Na]+ 565.27718 223.1
[M-H]- 541.28068 222.6
[M+NH4]+ 560.32178 228.8
[M+K]+ 581.25112 224.9
[M+H-H2O]+ 525.28522 213.5
[M+HCOO]- 587.28616 211.5
[M+CH3COO]- 601.30181 249.8
[M+Na-2H]- 563.26263 216.7
[M]+ 542.28741 220.7
[M]- 542.28851 220.7
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.