CID 163091163

(3s,4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-25-[(1r,5r)-5-[(e)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-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

Structural Information

Molecular Formula
C50H72O2
SMILES
CC1=CC[C@@H](C([C@@H]1/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)(C)C)C/C=C(\C)/CO
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/h14-31,34,36,46-48,51-52H,32-33,35,37H2,1-13H3/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-,48+/m0/s1
InChIKey
RCXMORFHIARFMO-OBKLMAIBSA-N
Compound name
(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(1R,5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-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
1
Annotation Hits

0
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 253.8
[M+Na]+ 727.54242 267.2
[M-H]- 703.54592 255.0
[M+NH4]+ 722.58702 265.8
[M+K]+ 743.51636 272.1
[M+H-H2O]+ 687.55046 254.0
[M+HCOO]- 749.55140 253.3
[M+CH3COO]- 763.56705 282.2
[M+Na-2H]- 725.52787 244.0
[M]+ 704.55265 251.8
[M]- 704.55375 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.