CID 11013898

Tephcalostan

Structural Information

Molecular Formula
C21H14O6
SMILES
CC(=C)C1CC2=CC3=C(C=C2O1)OC(=O)C4=C3OC5=CC6=C(C=C54)OCO6
InChI
InChI=1S/C21H14O6/c1-9(2)13-4-10-3-12-16(6-14(10)25-13)27-21(22)19-11-5-17-18(24-8-23-17)7-15(11)26-20(12)19/h3,5-7,13H,1,4,8H2,2H3
InChIKey
KKHJPBHZHXWSPP-UHFFFAOYSA-N
Compound name
6-prop-1-en-2-yl-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

3
References

0
Patents

362.07904 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.08632 177.4
[M+Na]+ 385.06826 191.0
[M-H]- 361.07176 191.0
[M+NH4]+ 380.11286 194.0
[M+K]+ 401.04220 191.6
[M+H-H2O]+ 345.07630 176.5
[M+HCOO]- 407.07724 193.9
[M+CH3COO]- 421.09289 191.4
[M+Na-2H]- 383.05371 180.8
[M]+ 362.07849 189.2
[M]- 362.07959 189.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.