CID 5378475

Nitiducol

Structural Information

Molecular Formula
C26H28O5
SMILES
CC(=CCC/C(=C/CC1=C(C=CC2=C1OCC3C2OC4=CC5=C(C=C34)OCO5)O)/C)C
InChI
InChI=1S/C26H28O5/c1-15(2)5-4-6-16(3)7-8-17-21(27)10-9-18-25(17)28-13-20-19-11-23-24(30-14-29-23)12-22(19)31-26(18)20/h5,7,9-12,20,26-27H,4,6,8,13-14H2,1-3H3/b16-7+
InChIKey
MNVKKIZBXXYHDP-FRKPEAEDSA-N
Compound name
17-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.19366 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.20094 205.6
[M+Na]+ 443.18288 211.6
[M-H]- 419.18638 213.1
[M+NH4]+ 438.22748 217.3
[M+K]+ 459.15682 209.6
[M+H-H2O]+ 403.19092 201.1
[M+HCOO]- 465.19186 214.0
[M+CH3COO]- 479.20751 214.0
[M+Na-2H]- 441.16833 203.5
[M]+ 420.19311 210.1
[M]- 420.19421 210.1
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.