CID 14333369

Chebi:181735

Structural Information

Molecular Formula
C40H56O
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CC[C@H](C2(C)C)O)C)/C)/C
InChI
InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-26-36-34(5)22-15-29-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-27-37-35(6)25-28-38(41)40(37,9)10/h11-14,16-21,23-24,26-27,38,41H,15,22,25,28-29H2,1-10H3/b12-11+,18-13+,19-14+,26-23+,27-24+,30-16+,31-17+,32-20+,33-21+/t38-/m1/s1
InChIKey
KOTBWDXNYNTNIY-FLCXWBGESA-N
Compound name
(1R)-2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.4331 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.44038 237.5
[M+Na]+ 575.42232 237.4
[M-H]- 551.42582 239.0
[M+NH4]+ 570.46692 246.2
[M+K]+ 591.39626 226.3
[M+H-H2O]+ 535.43036 231.3
[M+HCOO]- 597.43130 244.0
[M+CH3COO]- 611.44695 255.8
[M+Na-2H]- 573.40777 223.6
[M]+ 552.43255 233.0
[M]- 552.43365 233.0
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

No patent data available for this compound.