CID 25243039

Tephcalostan b

Structural Information

Molecular Formula
C20H12O6
SMILES
C=CC1CC2=CC3=C(C=C2O1)OC(=O)C4=C3OC5=CC6=C(C=C54)OCO6
InChI
InChI=1S/C20H12O6/c1-2-10-3-9-4-12-15(6-13(9)24-10)26-20(21)18-11-5-16-17(23-8-22-16)7-14(11)25-19(12)18/h2,4-7,10H,1,3,8H2
InChIKey
XRNDFPSMTRXUIT-UHFFFAOYSA-N
Compound name
6-ethenyl-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-1(13),2(10),3,8,14,16(20),21-heptaen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.0634 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.07068 171.1
[M+Na]+ 371.05262 185.6
[M-H]- 347.05612 184.8
[M+NH4]+ 366.09722 188.4
[M+K]+ 387.02656 185.9
[M+H-H2O]+ 331.06066 170.3
[M+HCOO]- 393.06160 189.0
[M+CH3COO]- 407.07725 185.8
[M+Na-2H]- 369.03807 176.2
[M]+ 348.06285 183.3
[M]- 348.06395 183.3
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.