CID 12986463

(1s,2r,3s)-2-[(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]-3-(2-methoxypropan-2-yl)-1-methylcyclopentan-1-ol

Structural Information

Molecular Formula
C41H60O2
SMILES
CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H]1[C@H](CC[C@]1(C)O)C(C)(C)OC)/C)/C)/C)C
InChI
InChI=1S/C41H60O2/c1-32(2)18-14-21-35(5)24-16-26-36(6)25-15-22-33(3)19-12-13-20-34(4)23-17-27-37(7)28-29-39-38(40(8,9)43-11)30-31-41(39,10)42/h12-13,15-20,22-29,38-39,42H,14,21,30-31H2,1-11H3/b13-12+,22-15+,23-17+,26-16+,29-28+,33-19+,34-20+,35-24+,36-25+,37-27+/t38-,39+,41-/m0/s1
InChIKey
RRKGUCMFKYLBQP-WTGRNGLDSA-N
Compound name
(1S,2R,3S)-2-[(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]-3-(2-methoxypropan-2-yl)-1-methylcyclopentan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.45935 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.46663 238.7
[M+Na]+ 607.44857 253.8
[M-H]- 583.45207 238.3
[M+NH4]+ 602.49317 249.5
[M+K]+ 623.42251 254.1
[M+H-H2O]+ 567.45661 239.8
[M+HCOO]- 629.45755 244.6
[M+CH3COO]- 643.47320 258.8
[M+Na-2H]- 605.43402 229.5
[M]+ 584.45880 238.5
[M]- 584.45990 238.5
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.