CID 171120457

Lobophysterol c

Structural Information

Molecular Formula
C29H50O5
SMILES
C[C@H](C/C(=C/1\[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3([C@@H](C[C@@H](C4)O)O)C)O)O)C)O)/C)[C@H](C)C(C)C
InChI
InChI=1S/C29H50O5/c1-15(2)18(5)16(3)10-17(4)26-23(31)13-22-20-12-25(33)29(34)14-19(30)11-24(32)28(29,7)21(20)8-9-27(22,26)6/h15-16,18-25,30-34H,8-14H2,1-7H3/b26-17+/t16-,18-,19+,20-,21+,22+,23+,24-,25-,27+,28+,29+/m1/s1
InChIKey
JTYTUJCFPOMDGR-VTJAFITISA-N
Compound name
(1R,3S,5R,6R,8S,9S,10S,13S,14S,16S,17Z)-10,13-dimethyl-17-[(4R,5R)-4,5,6-trimethylheptan-2-ylidene]-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,5,6,16-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.3658 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.37308 220.9
[M+Na]+ 501.35502 221.6
[M-H]- 477.35852 217.0
[M+NH4]+ 496.39962 236.2
[M+K]+ 517.32896 216.6
[M+H-H2O]+ 461.36306 219.0
[M+HCOO]- 523.36400 215.4
[M+CH3COO]- 537.37965 236.4
[M+Na-2H]- 499.34047 211.6
[M]+ 478.36525 212.5
[M]- 478.36635 212.5
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.