PubChemLite - 137056-72-5 (C32H56N2O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NCCN(C)C)C)C

InChI

InChI=1S/C32H56N2O2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36-30(35)33-19-20-34(6)7)15-17-31(24,4)29(26)16-18-32(27,28)5/h11,22-23,25-29H,8-10,12-21H2,1-7H3,(H,33,35)/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1

InChIKey

HIHOWBSBBDRPDW-PTHRTHQKSA-N

Compound name

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

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]+	501.44145	231.1
[M+Na]+	523.42339	234.5
[M+NH4]+	518.46799	240.7
[M+K]+	539.39733	225.7
[M-H]-	499.42689	233.5
[M+Na-2H]-	521.40884	230.0
[M]+	500.43362	232.1
[M]-	500.43472	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.44145

231.1

[M+Na]+

523.42339

234.5

[M+NH4]+

518.46799

240.7

[M+K]+

539.39733

225.7

[M-H]-

499.42689

233.5

[M+Na-2H]-

521.40884

230.0

[M]+

500.43362

232.1

[M]-

500.43472

232.1

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

137056-72-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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