PubChemLite - 18016-42-7 (C33H56O5)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)OCCOCCOC)C)C

InChI

InChI=1S/C33H56O5/c1-23(2)8-7-9-24(3)28-12-13-29-27-11-10-25-22-26(38-31(34)37-21-20-36-19-18-35-6)14-16-32(25,4)30(27)15-17-33(28,29)5/h10,23-24,26-30H,7-9,11-22H2,1-6H3

InChIKey

APYWAVOIAJEUHM-UHFFFAOYSA-N

Compound name

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(2-methoxyethoxy)ethyl carbonate

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]+	533.42008	240.8
[M+Na]+	555.40202	238.7
[M-H]-	531.40552	241.8
[M+NH4]+	550.44662	254.2
[M+K]+	571.37596	234.9
[M+H-H2O]+	515.41006	233.2
[M+HCOO]-	577.41100	244.0
[M+CH3COO]-	591.42665	251.7
[M+Na-2H]-	553.38747	232.5
[M]+	532.41225	241.7
[M]-	532.41335	241.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.42008

240.8

[M+Na]+

555.40202

238.7

[M-H]-

531.40552

241.8

[M+NH4]+

550.44662

254.2

[M+K]+

571.37596

234.9

[M+H-H2O]+

515.41006

233.2

[M+HCOO]-

577.41100

244.0

[M+CH3COO]-

591.42665

251.7

[M+Na-2H]-

553.38747

232.5

[M]+

532.41225

241.7

[M]-

532.41335

241.7

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

18016-42-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe