CID 171121381

Yalongsterol a

Structural Information

Molecular Formula
C28H42O3
SMILES
C[C@H](/C=C/C(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C
InChI
InChI=1S/C28H42O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18,20-24,29H,3,9-14,17H2,1-2,4-6H3/b8-7+/t20-,21+,22-,23-,24-,25-,26-,27-,28+/m1/s1
InChIKey
PNIWIWBWOHFXPA-RKZXQCSRSA-N
Compound name
(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.3134 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.32068 202.8
[M+Na]+ 449.30262 203.2
[M-H]- 425.30612 202.1
[M+NH4]+ 444.34722 223.2
[M+K]+ 465.27656 199.0
[M+H-H2O]+ 409.31066 193.5
[M+HCOO]- 471.31160 197.9
[M+CH3COO]- 485.32725 206.9
[M+Na-2H]- 447.28807 202.5
[M]+ 426.31285 199.7
[M]- 426.31395 199.7
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.