CID 162951685

(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]-1-methyl-3-prop-1-en-2-ylcyclopentan-1-ol

Structural Information

Molecular Formula
C40H56O
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)/C)/C)/C)C
InChI
InChI=1S/C40H56O/c1-31(2)17-13-20-35(7)23-15-25-36(8)24-14-21-33(5)18-11-12-19-34(6)22-16-26-37(9)27-28-39-38(32(3)4)29-30-40(39,10)41/h11-12,14-19,21-28,38-39,41H,3,13,20,29-30H2,1-2,4-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,33-18+,34-19+,35-23+,36-24+,37-26+/t38-,39-,40+/m1/s1
InChIKey
VCNCJIZOKAMQEY-LDXBAWLQSA-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]-1-methyl-3-prop-1-en-2-ylcyclopentan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.4331 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.44038 246.4
[M+Na]+ 575.42232 251.1
[M-H]- 551.42582 233.1
[M+NH4]+ 570.46692 244.6
[M+K]+ 591.39626 231.7
[M+H-H2O]+ 535.43036 241.4
[M+HCOO]- 597.43130 237.9
[M+CH3COO]- 611.44695 254.1
[M+Na-2H]- 573.40777 227.2
[M]+ 552.43255 232.4
[M]- 552.43365 232.4
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.