CID 168680077

Phomoidride a

Structural Information

Molecular Formula
C31H38O10
SMILES
C/C=C/CCCCC[C@H]1C=C2[C@]3(CC4=C([C@@H]([C@@H]1C[C@@H](C(=O)CC/C=C/C)O)C2(OC3=O)O)C(=O)OC4=O)CC(=O)O
InChI
InChI=1S/C31H38O10/c1-3-5-7-8-9-11-12-18-14-23-30(17-24(34)35)16-20-25(28(37)40-27(20)36)26(31(23,39)41-29(30)38)19(18)15-22(33)21(32)13-10-6-4-2/h3-6,14,18-19,22,26,33,39H,7-13,15-17H2,1-2H3,(H,34,35)/b5-3+,6-4+/t18-,19+,22-,26+,30-,31?/m0/s1
InChIKey
PXJMQYXPSSIUGS-IXOQEDOXSA-N
Compound name
2-[(1R,8S,14R,15R)-11-hydroxy-15-[(E,2S)-2-hydroxy-3-oxooct-6-enyl]-14-[(E)-oct-6-enyl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-dien-8-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

0
Patents

570.2465 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.25378 233.2
[M+Na]+ 593.23572 235.0
[M-H]- 569.23922 235.2
[M+NH4]+ 588.28032 242.2
[M+K]+ 609.20966 234.5
[M+H-H2O]+ 553.24376 231.2
[M+HCOO]- 615.24470 237.2
[M+CH3COO]- 629.26035 251.2
[M+Na-2H]- 591.22117 228.2
[M]+ 570.24595 237.6
[M]- 570.24705 237.6
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.