CID 73386897

Ophiobolin t

Structural Information

Molecular Formula
C25H34O3
SMILES
CC1=CC(=O)[C@@H]/2[C@@H]1C[C@]3(CC[C@@H]([C@@H]3C/C=C2/C=O)[C@@H](C)C4C=CC(O4)(C)C)C
InChI
InChI=1S/C25H34O3/c1-15-12-21(27)23-17(14-26)6-7-20-18(8-11-25(20,5)13-19(15)23)16(2)22-9-10-24(3,4)28-22/h6,9-10,12,14,16,18-20,22-23H,7-8,11,13H2,1-5H3/b17-6-/t16-,18-,19-,20+,22?,23+,25-/m1/s1
InChIKey
MVOQGQWZPKEXTB-YGMUAOAQSA-N
Compound name
(1R,3S,7R,8E,11S,12S)-12-[(1R)-1-(5,5-dimethyl-2H-furan-2-yl)ethyl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.2508 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.25808 209.5
[M+Na]+ 405.24002 214.1
[M-H]- 381.24352 213.4
[M+NH4]+ 400.28462 218.9
[M+K]+ 421.21396 212.4
[M+H-H2O]+ 365.24806 206.0
[M+HCOO]- 427.24900 214.9
[M+CH3COO]- 441.26465 211.5
[M+Na-2H]- 403.22547 201.4
[M]+ 382.25025 209.0
[M]- 382.25135 209.0
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.