CID 163031666

(1r,2r)-4-[(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]-3,5,5-trimethylcyclohex-3-ene-1,2-diol

Structural Information

Molecular Formula
C40H56O2
SMILES
CC1=C(C(C[C@H]([C@@H]1O)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)/CCC=C(C)C)/C)/C
InChI
InChI=1S/C40H56O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)39(42)38(41)29-40(37,9)10/h11-12,14-19,21-28,38-39,41-42H,13,20,29H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,31-18+,32-19+,33-23+,34-24+,35-26+/t38-,39-/m1/s1
InChIKey
DQUASIRQTBWOEF-FCUJZEAXSA-N
Compound name
(1R,2R)-4-[(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]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.42804 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.43532 243.5
[M+Na]+ 591.41726 247.2
[M-H]- 567.42076 232.4
[M+NH4]+ 586.46186 241.4
[M+K]+ 607.39120 230.5
[M+H-H2O]+ 551.42530 238.3
[M+HCOO]- 613.42624 239.8
[M+CH3COO]- 627.44189 256.8
[M+Na-2H]- 589.40271 226.2
[M]+ 568.42749 230.8
[M]- 568.42859 230.8
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.