CID 565570

Pollinasterol

Structural Information

Molecular Formula
C28H48O
SMILES
CC(C)CCCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5)O)C)C
InChI
InChI=1S/C28H48O/c1-19(2)7-6-8-20(3)23-12-13-26(5)24-10-9-21-17-22(29)11-14-27(21)18-28(24,27)16-15-25(23,26)4/h19-24,29H,6-18H2,1-5H3
InChIKey
HXQRIQXPGMPSRW-UHFFFAOYSA-N
Compound name
12,16-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

400.3705 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.37778 203.0
[M+Na]+ 423.35972 205.7
[M-H]- 399.36322 206.7
[M+NH4]+ 418.40432 220.4
[M+K]+ 439.33366 201.5
[M+H-H2O]+ 383.36776 197.1
[M+HCOO]- 445.36870 204.5
[M+CH3COO]- 459.38435 208.4
[M+Na-2H]- 421.34517 199.2
[M]+ 400.36995 199.7
[M]- 400.37105 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

literature stripe

Patent stripe

patents stripe