Schembl17558040 (C59H94O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(C1O)OC)OC)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

InChI

InChI=1S/C59H94O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,56-57,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+

InChIKey

GNZHTGOWPPDWPN-UPTCCGCDSA-N

Compound name

2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-diol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	867.722476	291.2
[M+Na]+	889.704418	301.5
[M-H]-	865.707924	288.6
[M+NH4]+	884.749023	305.1
[M+K]+	905.678358	311.1
[M+H-H2O]+	849.712460	293.5
[M+HCOO]-	911.713401	280.1
[M+CH3COO]-	925.729051	316.6
[M+Na-2H]-	887.689866	276.8
[M]+	866.71465142	290.1
[M]-	866.71574858	290.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

867.722476

291.2

[M+Na]+

889.704418

301.5

[M-H]-

865.707924

288.6

[M+NH4]+

884.749023

305.1

[M+K]+

905.678358

311.1

[M+H-H2O]+

849.712460

293.5

[M+HCOO]-

911.713401

280.1

[M+CH3COO]-

925.729051

316.6

[M+Na-2H]-

887.689866

276.8

[M]+

866.71465142

290.1

[M]-

866.71574858

290.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl17558040

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe