CID 100179

Neodulin

Structural Information

Molecular Formula
C18H12O5
SMILES
C1C2C(C3=C(O1)C=C4C(=C3)C=CO4)OC5=CC6=C(C=C25)OCO6
InChI
InChI=1S/C18H12O5/c1-2-19-13-5-14-11(3-9(1)13)18-12(7-20-14)10-4-16-17(22-8-21-16)6-15(10)23-18/h1-6,12,18H,7-8H2
InChIKey
VZDPNKZCXYBWLM-UHFFFAOYSA-N
Compound name
7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,5,8,14,16(20),21-heptaene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

308.06848 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.07576 157.8
[M+Na]+ 331.05770 169.5
[M-H]- 307.06120 170.2
[M+NH4]+ 326.10230 176.3
[M+K]+ 347.03164 170.6
[M+H-H2O]+ 291.06574 156.9
[M+HCOO]- 353.06668 173.5
[M+CH3COO]- 367.08233 172.1
[M+Na-2H]- 329.04315 163.5
[M]+ 308.06793 165.8
[M]- 308.06903 165.8
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

patents stripe