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]+ 705.56048 264.4
[M+Na]+ 727.54242 269.2
[M+NH4]+ 722.58702 265.8
[M+K]+ 743.51636 267.3
[M-H]- 703.54592 260.8
[M+Na-2H]- 725.52787 266.1
[M]+ 704.55265 264.2
[M]- 704.55375 264.2
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.