CID 441832

Pollinastanol

Structural Information

Molecular Formula
C28H48O
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](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/t20-,21+,22+,23-,24+,25-,26+,27-,28+/m1/s1
InChIKey
HXQRIQXPGMPSRW-WVVGHYSUSA-N
Compound name
(1S,3R,6S,8S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-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

1
References

20
Patents

400.3705 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.377776 203.0
[M+Na]+ 423.359718 205.7
[M-H]- 399.363224 206.7
[M+NH4]+ 418.404323 220.4
[M+K]+ 439.333658 201.5
[M+H-H2O]+ 383.367760 197.1
[M+HCOO]- 445.368701 204.5
[M+CH3COO]- 459.384351 208.4
[M+Na-2H]- 421.345166 199.2
[M]+ 400.36995142 199.7
[M]- 400.37104858 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.