CID 87443090

Schembl2835436

Structural Information

Molecular Formula
C40H54O2
SMILES
CC1=C(C(C(CC1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(O2)(C)C)/C)/C
InChI
InChI=1S/C40H54O2/c1-30(18-13-20-32(3)21-15-23-34(5)25-29-38-40(9,10)42-38)16-11-12-17-31(2)19-14-22-33(4)24-27-36-35(6)26-28-37(41)39(36,7)8/h11-25,27,29,37-38,41H,26,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,27-24+,29-25+,30-16+,31-17+,32-20+,33-22+,34-23+
InChIKey
OMKOWCZOYTTYAI-OWPBGTIHSA-N
Compound name
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-(3,3-dimethyloxiran-2-yl)-3,7,12,16,20-pentamethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

566.41235 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.41963 232.3
[M+Na]+ 589.40157 234.3
[M-H]- 565.40507 235.7
[M+NH4]+ 584.44617 235.1
[M+K]+ 605.37551 224.7
[M+H-H2O]+ 549.40961 227.8
[M+HCOO]- 611.41055 239.3
[M+CH3COO]- 625.42620 256.7
[M+Na-2H]- 587.38702 220.5
[M]+ 566.41180 234.9
[M]- 566.41290 234.9
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

patents stripe