CID 131841585

C.p.473

Structural Information

Molecular Formula
C50H72O2
SMILES
CC1=C(C(C(CC1)C/C=C(\C)/CO)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](CC=C(C)C)C(C)(C)O)/C)/C
InChI
InChI=1S/C50H72O2/c1-38(2)27-32-47(50(12,13)52)34-28-42(6)25-18-24-41(5)23-16-21-39(3)19-14-15-20-40(4)22-17-26-43(7)30-36-48-45(9)31-35-46(49(48,10)11)33-29-44(8)37-51/h14-30,34,36,46-47,51-52H,31-33,35,37H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,34-28+,36-30+,39-19+,40-20+,41-23+,42-25+,43-26+,44-29+/t46?,47-/m0/s1
InChIKey
ILPGXKRLKPWUDA-MUPOWBRTSA-N
Compound name
(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

704.5532 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.560476 253.8
[M+Na]+ 727.542418 267.2
[M-H]- 703.545924 255.0
[M+NH4]+ 722.587023 265.8
[M+K]+ 743.516358 272.1
[M+H-H2O]+ 687.550460 254.0
[M+HCOO]- 749.551401 253.3
[M+CH3COO]- 763.567051 282.2
[M+Na-2H]- 725.527866 244.0
[M]+ 704.55265142 251.8
[M]- 704.55374858 251.8
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.