CID 87443973

Schembl2840536

Structural Information

Molecular Formula
C40H56O3
SMILES
CC1=C(C(C(CC1)O)(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(C2(C)C)O)O)C)/C)/C
InChI
InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-24-34-32(5)23-26-37(42)39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-25-35-33(6)27-36(41)38(43)40(35,9)10/h11-22,24-25,36-38,41-43H,23,26-27H2,1-10H3/b12-11+,17-13+,18-14+,24-21+,25-22+,28-15+,29-16+,30-19+,31-20+
InChIKey
GYEGVAXVPNDOLO-ZFWOKMFMSA-N
Compound name
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,3,5-trimethylcyclohex-4-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

584.423 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.43028 242.1
[M+Na]+ 607.41222 242.7
[M-H]- 583.41572 241.5
[M+NH4]+ 602.45682 248.5
[M+K]+ 623.38616 232.0
[M+H-H2O]+ 567.42026 237.3
[M+HCOO]- 629.42120 245.9
[M+CH3COO]- 643.43685 258.5
[M+Na-2H]- 605.39767 227.0
[M]+ 584.42245 237.8
[M]- 584.42355 237.8
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

patents stripe