PubChemLite - 3,28-dihexadecanoyl 20(29)-lupene-2a,3b,28-triol (C62H110O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC12CCC(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)OC(=O)CCCCCCCCCCCCCCC)O)C)C)C(=C)C

InChI

InChI=1S/C62H110O5/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-54(64)66-47-62-43-40-49(48(3)4)56(62)50-38-39-53-59(7)46-51(63)57(58(5,6)52(59)41-42-61(53,9)60(50,8)44-45-62)67-55(65)37-35-33-31-29-27-25-23-21-19-17-15-13-11-2/h49-53,56-57,63H,3,10-47H2,1-2,4-9H3

InChIKey

RHHIAWXSQKGCMB-UHFFFAOYSA-N

Compound name

(9-hexadecanoyloxy-10-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-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]+	935.84258	330.1
[M+Na]+	957.82452	319.7
[M-H]-	933.82802	323.2
[M+NH4]+	952.86912	332.2
[M+K]+	973.79846	310.9
[M+H-H2O]+	917.83256	320.5
[M+HCOO]-	979.83350	316.6
[M+CH3COO]-	993.84915	324.1
[M+Na-2H]-	955.80997	312.1
[M]+	934.83475	332.7
[M]-	934.83585	332.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

935.84258

330.1

[M+Na]+

957.82452

319.7

[M-H]-

933.82802

323.2

[M+NH4]+

952.86912

332.2

[M+K]+

973.79846

310.9

[M+H-H2O]+

917.83256

320.5

[M+HCOO]-

979.83350

316.6

[M+CH3COO]-

993.84915

324.1

[M+Na-2H]-

955.80997

312.1

[M]+

934.83475

332.7

[M]-

934.83585

332.7

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

3,28-dihexadecanoyl 20(29)-lupene-2a,3b,28-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe