CID 155908188

Atranone b

Structural Information

Molecular Formula
C25H34O7
SMILES
CC1=C2[C@H]3[C@@H](C(=O)O2)[C@@](O[C@H]3/C(=C\C[C@H]4C(=C(C(=O)O[C@@]4(CC1)C)OC)C(C)C)/C)(C)O
InChI
InChI=1S/C25H34O7/c1-12(2)16-15-9-8-13(3)20-17-18(25(6,28)31-20)22(26)30-19(17)14(4)10-11-24(15,5)32-23(27)21(16)29-7/h8,12,15,17-18,20,28H,9-11H2,1-7H3/b13-8-,19-14?/t15-,17+,18-,20-,24+,25-/m0/s1
InChIKey
BDGOANHBKYFDGC-VQGNNHDLSA-N
Compound name
(5R,10S,12Z,14R,16S,17R,20S)-16-hydroxy-8-methoxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.23044 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.237716 200.7
[M+Na]+ 469.219658 209.1
[M-H]- 445.223164 205.1
[M+NH4]+ 464.264263 214.4
[M+K]+ 485.193598 209.7
[M+H-H2O]+ 429.227700 202.5
[M+HCOO]- 491.228641 208.3
[M+CH3COO]- 505.244291 231.4
[M+Na-2H]- 467.205106 198.4
[M]+ 446.22989142 205.5
[M]- 446.23098858 205.5
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.