PubChemLite - St 28:1;o;hex;fa 16:0 (C50H88O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(C)C(C)C)C)C)O)O)O

InChI

InChI=1S/C50H88O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-44(51)55-33-43-45(52)46(53)47(54)48(57-43)56-38-28-30-49(6)37(32-38)24-25-39-41-27-26-40(50(41,7)31-29-42(39)49)36(5)23-22-35(4)34(2)3/h24,34-36,38-43,45-48,52-54H,8-23,25-33H2,1-7H3

InChIKey

DAPLORBFRRJHHY-UHFFFAOYSA-N

Compound name

[6-[[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate

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]+	801.66028	304.8
[M+Na]+	823.64222	294.6
[M-H]-	799.64572	301.8
[M+NH4]+	818.68682	303.3
[M+K]+	839.61616	290.9
[M+H-H2O]+	783.65026	297.1
[M+HCOO]-	845.65120	292.5
[M+CH3COO]-	859.66685	300.8
[M+Na-2H]-	821.62767	286.1
[M]+	800.65245	303.6
[M]-	800.65355	303.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.66028

304.8

[M+Na]+

823.64222

294.6

[M-H]-

799.64572

301.8

[M+NH4]+

818.68682

303.3

[M+K]+

839.61616

290.9

[M+H-H2O]+

783.65026

297.1

[M+HCOO]-

845.65120

292.5

[M+CH3COO]-

859.66685

300.8

[M+Na-2H]-

821.62767

286.1

[M]+

800.65245

303.6

[M]-

800.65355

303.6

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

St 28:1;o;hex;fa 16:0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe