CID 155513233

Columnaristerol a

Structural Information

Molecular Formula
C27H44O2
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)O)C
InChI
InChI=1S/C27H44O2/c1-17(2)18(3)6-7-19(4)23-10-11-24-22-9-8-20-16-21(28)12-15-27(20,29)25(22)13-14-26(23,24)5/h8,17,19,21-25,28-29H,3,6-7,9-16H2,1-2,4-5H3/t19-,21+,22+,23-,24+,25+,26-,27-/m1/s1
InChIKey
NMVQMQPYIXUDDH-FTLVODPJSA-N
Compound name
(3S,8S,9S,10S,13R,14S,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,10-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.33414 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.34142 207.0
[M+Na]+ 423.32336 207.5
[M-H]- 399.32686 207.0
[M+NH4]+ 418.36796 224.9
[M+K]+ 439.29730 201.0
[M+H-H2O]+ 383.33140 201.2
[M+HCOO]- 445.33234 209.0
[M+CH3COO]- 459.34799 225.4
[M+Na-2H]- 421.30881 199.9
[M]+ 400.33359 198.4
[M]- 400.33469 198.4
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

No patent data available for this compound.