CID 14274985

C30 botryococcene

Structural Information

Molecular Formula
C30H50
SMILES
CC(CC/C=C(\C)/CCC=C(C)C)/C=C/C(C)(CC/C=C(\C)/CCC=C(C)C)C=C
InChI
InChI=1S/C30H50/c1-10-30(9,23-14-21-28(7)18-12-16-26(4)5)24-22-29(8)20-13-19-27(6)17-11-15-25(2)3/h10,15-16,19,21-22,24,29H,1,11-14,17-18,20,23H2,2-9H3/b24-22+,27-19+,28-21+
InChIKey
LRCNPQXZCZKGDI-FJQSZJNLSA-N
Compound name
(6E,11E,16E)-10-ethenyl-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

16
Patents

410.39127 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.39855 214.8
[M+Na]+ 433.38049 214.0
[M-H]- 409.38399 211.9
[M+NH4]+ 428.42509 217.6
[M+K]+ 449.35443 206.7
[M+H-H2O]+ 393.38853 208.5
[M+HCOO]- 455.38947 216.1
[M+CH3COO]- 469.40512 234.6
[M+Na-2H]- 431.36594 204.6
[M]+ 410.39072 217.1
[M]- 410.39182 217.1
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

patents stripe