CID 71665596

(2e,4e,6e,8e,10e,12e,14e,16e,18e)-1-[(1r,4s)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-[(1s,6r)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

Structural Information

Molecular Formula
C40H56O3
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]12[C@](O1)(CCCC2(C)C)C)/C=C/C=C(\C)/C=C/C(=O)[C@@]3(C[C@H](CC3(C)C)O)C
InChI
InChI=1S/C40H56O3/c1-30(18-13-20-32(3)22-23-35(42)38(9)29-34(41)28-37(38,7)8)16-11-12-17-31(2)19-14-21-33(4)24-27-40-36(5,6)25-15-26-39(40,10)43-40/h11-14,16-24,27,34,41H,15,25-26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,23-22+,27-24+,30-16+,31-17+,32-20+,33-21+/t34-,38-,39+,40-/m0/s1
InChIKey
MQRKXVCTROEVSI-SCVCURMOSA-N
Compound name
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.423 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.43028 231.6
[M+Na]+ 607.41222 233.8
[M-H]- 583.41572 235.0
[M+NH4]+ 602.45682 241.0
[M+K]+ 623.38616 228.1
[M+H-H2O]+ 567.42026 231.8
[M+HCOO]- 629.42120 234.3
[M+CH3COO]- 643.43685 255.8
[M+Na-2H]- 605.39767 223.7
[M]+ 584.42245 234.3
[M]- 584.42355 234.3
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.