PubChemLite - Nsc679831 (C24H33NO5)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)OC1C(=C)C2(CC3C14CC5(C6C7(CCCC6(C4C2O)C3N5C7)C)O)O

InChI

InChI=1S/C24H33NO5/c1-11(2)18(27)30-17-12(3)23(28)8-13-15-21-7-5-6-20(4)10-25(15)24(29,19(20)21)9-22(13,17)14(21)16(23)26/h11,13-17,19,26,28-29H,3,5-10H2,1-2,4H3

InChIKey

XSDJVVZNKHIOBC-UHFFFAOYSA-N

Compound name

(11,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl) 2-methylpropanoate

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]+	416.24315	183.3
[M+Na]+	438.22509	184.7
[M-H]-	414.22859	176.7
[M+NH4]+	433.26969	210.4
[M+K]+	454.19903	176.8
[M+H-H2O]+	398.23313	173.8
[M+HCOO]-	460.23407	173.7
[M+CH3COO]-	474.24972	186.7
[M+Na-2H]-	436.21054	184.1
[M]+	415.23532	185.3
[M]-	415.23642	185.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.24315

183.3

[M+Na]+

438.22509

184.7

[M-H]-

414.22859

176.7

[M+NH4]+

433.26969

210.4

[M+K]+

454.19903

176.8

[M+H-H2O]+

398.23313

173.8

[M+HCOO]-

460.23407

173.7

[M+CH3COO]-

474.24972

186.7

[M+Na-2H]-

436.21054

184.1

[M]+

415.23532

185.3

[M]-

415.23642

185.3

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

Nsc679831

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe