CID 15886499

Chebi:199063

Structural Information

Molecular Formula
C50H74O2
SMILES
CC1=C(C([C@H](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)/CC[C@H](CC=C(C)C)C(C)(C)O)/C)/C
InChI
InChI=1S/C50H74O2/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/h14-27,29-30,36,46-47,51-52H,28,31-35,37H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,36-30+,39-19+,40-20+,41-23+,42-25+,43-26+,44-29+/t46-,47-/m0/s1
InChIKey
UOGZNTWAFCMEMT-CRMHKKGUSA-N
Compound name
(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(5R)-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-6,8,10,12,14,16,18,20,22,24-decaen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.5689 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.57618 255.2
[M+Na]+ 729.55812 268.0
[M-H]- 705.56162 255.5
[M+NH4]+ 724.60272 266.8
[M+K]+ 745.53206 273.3
[M+H-H2O]+ 689.56616 255.3
[M+HCOO]- 751.56710 253.8
[M+CH3COO]- 765.58275 283.5
[M+Na-2H]- 727.54357 244.9
[M]+ 706.56835 253.4
[M]- 706.56945 253.4
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.