CID 6450948

Petrosynol

Structural Information

Molecular Formula
C30H40O4
SMILES
C#C[C@@H](O)/C=C/CCCCCCC#C[C@H](O)/C=C\[C@H](O)C#CCCCCCC/C=C/[C@H](O)C#C
InChI
InChI=1S/C30H40O4/c1-3-27(31)21-17-13-9-5-7-11-15-19-23-29(33)25-26-30(34)24-20-16-12-8-6-10-14-18-22-28(32)4-2/h1-2,17-18,21-22,25-34H,5-16H2/b21-17+,22-18+,26-25-/t27-,28-,29-,30+/m1/s1
InChIKey
XSMIHZSZZNCCEL-QDAXDSGISA-N
Compound name
(3S,4E,14S,15Z,17R,26E,28S)-triaconta-4,15,26-trien-1,12,18,29-tetrayne-3,14,17,28-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

464.29266 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.29994 179.6
[M+Na]+ 487.28188 183.4
[M-H]- 463.28538 181.9
[M+NH4]+ 482.32648 181.5
[M+K]+ 503.25582 180.2
[M+H-H2O]+ 447.28992 172.2
[M+HCOO]- 509.29086 177.8
[M+CH3COO]- 523.30651 249.9
[M+Na-2H]- 485.26733 174.1
[M]+ 464.29211 174.5
[M]- 464.29321 174.5
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.