PubChemLite - St 29:1;o;hex;fa 16:0 (C51H90O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3

InChIKey

JCLYMCVRBRHEHI-UHFFFAOYSA-N

Compound name

[6-[[17-(5-ethyl-6-methylheptan-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]+	815.67592	308.5
[M+Na]+	837.65786	297.8
[M-H]-	813.66136	305.2
[M+NH4]+	832.70246	306.3
[M+K]+	853.63180	294.0
[M+H-H2O]+	797.66590	300.6
[M+HCOO]-	859.66684	295.8
[M+CH3COO]-	873.68249	303.4
[M+Na-2H]-	835.64331	289.3
[M]+	814.66809	307.5
[M]-	814.66919	307.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

815.67592

308.5

[M+Na]+

837.65786

297.8

[M-H]-

813.66136

305.2

[M+NH4]+

832.70246

306.3

[M+K]+

853.63180

294.0

[M+H-H2O]+

797.66590

300.6

[M+HCOO]-

859.66684

295.8

[M+CH3COO]-

873.68249

303.4

[M+Na-2H]-

835.64331

289.3

[M]+

814.66809

307.5

[M]-

814.66919

307.5

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

St 29:1;o;hex;fa 16:0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe