CID 6475118

(-)-terpestacin

Structural Information

Molecular Formula
C25H38O4
SMILES
C/C/1=C\CC/C(=C/C[C@]2([C@H](C/C=C(/[C@H](CC1)O)\C)C(=C(C2=O)O)[C@H](C)CO)C)/C
InChI
InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-21,26-28H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,25+/m1/s1
InChIKey
UTGBBPSEQPITLF-IXRUDUFRSA-N
Compound name
(1R,3E,5S,8E,12E,15S)-5,17-dihydroxy-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12,17-tetraen-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

20
Patents

402.277 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.28428 198.7
[M+Na]+ 425.26622 204.4
[M-H]- 401.26972 198.5
[M+NH4]+ 420.31082 210.7
[M+K]+ 441.24016 200.0
[M+H-H2O]+ 385.27426 198.1
[M+HCOO]- 447.27520 209.7
[M+CH3COO]- 461.29085 214.8
[M+Na-2H]- 423.25167 192.0
[M]+ 402.27645 193.9
[M]- 402.27755 193.9
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.