CID 162991163

(1r,3r,6s)-2,2,6-trimethyl-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-[(1r)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol

Structural Information

Molecular Formula
C40H56O2
SMILES
CC1=CCCC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]23[C@@](O2)(CC[C@H](C3(C)C)O)C)/C)/C)(C)C
InChI
InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-24-35-34(5)22-15-27-37(35,6)7)16-11-12-17-31(2)19-14-21-33(4)25-29-40-38(8,9)36(41)26-28-39(40,10)42-40/h11-14,16-25,29,35-36,41H,15,26-28H2,1-10H3/b12-11+,18-13+,19-14+,24-23+,29-25+,30-16+,31-17+,32-20+,33-21+/t35-,36+,39-,40+/m0/s1
InChIKey
FTDRBFQXPSXTST-WOMFPESZSA-N
Compound name
(1R,3R,6S)-2,2,6-trimethyl-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.42804 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.43532 231.8
[M+Na]+ 591.41726 234.1
[M-H]- 567.42076 235.4
[M+NH4]+ 586.46186 238.7
[M+K]+ 607.39120 227.8
[M+H-H2O]+ 551.42530 228.5
[M+HCOO]- 613.42624 235.0
[M+CH3COO]- 627.44189 256.0
[M+Na-2H]- 589.40271 224.1
[M]+ 568.42749 233.2
[M]- 568.42859 233.2
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.