PubChemLite - 105535-53-3 (C26H41NO8)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CC(=O)[C@@]2([C@]3([C@H](CCC([C@@H]3[C@@H]([C@@H]([C@]2(O1)C)OC(=O)CN4CCOCC4)O)(C)C)O)C)O)C=C

InChI

InChI=1S/C26H41NO8/c1-7-23(4)14-17(29)26(32)24(5)16(28)8-9-22(2,3)20(24)19(31)21(25(26,6)35-23)34-18(30)15-27-10-12-33-13-11-27/h7,16,19-21,28,31-32H,1,8-15H2,2-6H3/t16-,19-,20-,21-,23-,24-,25+,26-/m0/s1

InChIKey

QNMQLJFIWYEVRO-WUTAMHGZSA-N

Compound name

[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 2-morpholin-4-ylacetate

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]+	496.29048	211.6
[M+Na]+	518.27242	216.1
[M-H]-	494.27592	213.5
[M+NH4]+	513.31702	224.3
[M+K]+	534.24636	216.8
[M+H-H2O]+	478.28046	205.4
[M+HCOO]-	540.28140	209.5
[M+CH3COO]-	554.29705	237.3
[M+Na-2H]-	516.25787	213.3
[M]+	495.28265	209.7
[M]-	495.28375	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.29048

211.6

[M+Na]+

518.27242

216.1

[M-H]-

494.27592

213.5

[M+NH4]+

513.31702

224.3

[M+K]+

534.24636

216.8

[M+H-H2O]+

478.28046

205.4

[M+HCOO]-

540.28140

209.5

[M+CH3COO]-

554.29705

237.3

[M+Na-2H]-

516.25787

213.3

[M]+

495.28265

209.7

[M]-

495.28375

209.7

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

105535-53-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe