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	303.6
[M+Na]+	823.64222	302.7
[M+NH4]+	818.68682	307.4
[M+K]+	839.61616	294.8
[M-H]-	799.64572	303.9
[M+Na-2H]-	821.62767	295.0
[M]+	800.65245	303.1
[M]-	800.65355	303.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.66028

303.6

[M+Na]+

823.64222

302.7

[M+NH4]+

818.68682

307.4

[M+K]+

839.61616

294.8

[M-H]-

799.64572

303.9

[M+Na-2H]-

821.62767

295.0

[M]+

800.65245

303.1

[M]-

800.65355

303.1

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