CID 135020626

Cellulose acetate butyrate

Structural Information

Molecular Formula
C27H14O2
SMILES
C1C2=CC3=C(C=C2C4=CC5=C(C=C41)C6=CC=CC=C6C5=O)C(=O)C7=CC=CC=C73
InChI
InChI=1S/C27H14O2/c28-26-18-7-3-1-5-16(18)22-10-14-9-15-11-23-17-6-2-4-8-19(17)27(29)25(23)13-21(15)20(14)12-24(22)26/h1-8,10-13H,9H2
InChIKey
NSYLYZAYAMBARI-UHFFFAOYSA-N
Compound name
heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene-5,25-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

71
References

0
Patents

370.09937 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.10665 187.7
[M+Na]+ 393.08859 200.1
[M-H]- 369.09209 198.8
[M+NH4]+ 388.13319 210.9
[M+K]+ 409.06253 191.0
[M+H-H2O]+ 353.09663 181.7
[M+HCOO]- 415.09757 206.7
[M+CH3COO]- 429.11322 199.8
[M+Na-2H]- 391.07404 187.8
[M]+ 370.09882 192.0
[M]- 370.09992 192.0
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.