CID 172407728

Sartorypyrone f

Structural Information

Molecular Formula
C26H38O4
SMILES
CC1=CC(=C(C(=O)O1)C/C=C(\C)/CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)O
InChI
InChI=1S/C26H38O4/c1-16(7-10-19-21(27)15-18(3)30-24(19)29)8-11-20-17(2)9-12-22-25(4,5)23(28)13-14-26(20,22)6/h7,15,20,22-23,27-28H,2,8-14H2,1,3-6H3/b16-7+/t20-,22-,23-,26+/m0/s1
InChIKey
UCQLZQQYQRWQRU-KMZVNXNLSA-N
Compound name
3-[(E)-5-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-4-hydroxy-6-methylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.277 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.28428 202.4
[M+Na]+ 437.26622 213.0
[M+NH4]+ 432.31082 210.8
[M+K]+ 453.24016 202.8
[M-H]- 413.26972 205.9
[M+Na-2H]- 435.25167 205.7
[M]+ 414.27645 205.1
[M]- 414.27755 205.1
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

No patent data available for this compound.