CID 23425161

20,21-didehydroacutiphycin

Structural Information

Molecular Formula
C27H42O7
SMILES
C/C=C/CC[C@@H]1C/C=C(/[C@H](C(C(=O)[C@H](/C=C(/C2C[C@@H](C[C@@](O2)(CC(=O)O1)O)O)\C)C)(C)C)O)\C
InChI
InChI=1S/C27H42O7/c1-7-8-9-10-21-12-11-17(2)24(30)26(5,6)25(31)19(4)13-18(3)22-14-20(28)15-27(32,34-22)16-23(29)33-21/h7-8,11,13,19-22,24,28,30,32H,9-10,12,14-16H2,1-6H3/b8-7+,17-11+,18-13+/t19-,20-,21+,22?,24+,27+/m0/s1
InChIKey
SLWJHRCOUPNNFJ-SOOWIYMQSA-N
Compound name
(1R,5R,7E,9R,12S,13E,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-[(E)-pent-3-enyl]-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.29306 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.30034 217.2
[M+Na]+ 501.28228 222.9
[M-H]- 477.28578 216.4
[M+NH4]+ 496.32688 224.3
[M+K]+ 517.25622 221.6
[M+H-H2O]+ 461.29032 216.7
[M+HCOO]- 523.29126 221.5
[M+CH3COO]- 537.30691 229.7
[M+Na-2H]- 499.26773 213.7
[M]+ 478.29251 215.2
[M]- 478.29361 215.2
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.