CID 4253574

Neorautenaan

Structural Information

Molecular Formula
C21H18O5
SMILES
CC1(C=CC2=CC3=C(C=C2O1)OCC4C3OC5=CC6=C(C=C45)OCO6)C
InChI
InChI=1S/C21H18O5/c1-21(2)4-3-11-5-13-16(7-15(11)26-21)22-9-14-12-6-18-19(24-10-23-18)8-17(12)25-20(13)14/h3-8,14,20H,9-10H2,1-2H3
InChIKey
OYJSNPOSPVUTQQ-UHFFFAOYSA-N
Compound name
7,7-dimethyl-8,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.04,9.015,23.017,21]tetracosa-2(11),3,5,9,15,17(21),22-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.11542 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.122696 175.0
[M+Na]+ 373.104638 185.6
[M-H]- 349.108144 186.4
[M+NH4]+ 368.149243 191.8
[M+K]+ 389.078578 186.0
[M+H-H2O]+ 333.112680 170.3
[M+HCOO]- 395.113621 185.6
[M+CH3COO]- 409.129271 187.1
[M+Na-2H]- 371.090086 180.2
[M]+ 350.11487142 180.6
[M]- 350.11596858 180.6
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.