CID 10167700

Nonaprene

Structural Information

Molecular Formula
C45H64
SMILES
CC1=CCC(C(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)(C)C)CC=C(C)C
InChI
InChI=1S/C45H64/c1-35(2)19-15-22-39(7)25-17-27-40(8)26-16-23-37(5)20-13-14-21-38(6)24-18-28-41(9)30-34-44-42(10)31-33-43(45(44,11)12)32-29-36(3)4/h13-14,16-21,23-31,34,43-44H,15,22,32-33H2,1-12H3/b14-13+,23-16+,24-18+,27-17+,34-30+,37-20+,38-21+,39-25+,40-26+,41-28+
InChIKey
DFDWGGSDLBSJMW-LXKGNRKPSA-N
Compound name
6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl-4-(3-methylbut-2-enyl)cyclohexene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.5008 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.50808 246.6
[M+Na]+ 627.49002 263.0
[M-H]- 603.49352 244.3
[M+NH4]+ 622.53462 258.4
[M+K]+ 643.46396 264.4
[M+H-H2O]+ 587.49806 247.1
[M+HCOO]- 649.49900 251.8
[M+CH3COO]- 663.51465 269.6
[M+Na-2H]- 625.47547 238.8
[M]+ 604.50025 245.5
[M]- 604.50135 245.5
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.