PubChemLite - Schembl22856183 (C46H69NO12)

Structural Information

Molecular Formula

SMILES

CC1CCC(OC1C(=C)CC23CC(CC(O2)C4C(O3)CC5(O4)C(CC(CN5)C)C)C)(C(C6CC7C(O6)CC(C8(O7)CCC9(O8)CC=CC(O9)/C=C/CCC(=O)O)C)O)O

InChI

InChI=1S/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-11,26-28,30-37,39-41,47,50-51H,4,8,12-25H2,1-3,5-6H3,(H,48,49)/b10-7+

InChIKey

XGHMSEQYABFWLF-JXMROGBWSA-N

Compound name

None

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]+	828.48928	270.8
[M+Na]+	850.47122	266.6
[M-H]-	826.47472	268.4
[M+NH4]+	845.51582	270.9
[M+K]+	866.44516	276.7
[M+H-H2O]+	810.47926	269.8
[M+HCOO]-	872.48020	271.9
[M+CH3COO]-	886.49585	274.9
[M+Na-2H]-	848.45667	286.8
[M]+	827.48145	277.0
[M]-	827.48255	277.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

828.48928

270.8

[M+Na]+

850.47122

266.6

[M-H]-

826.47472

268.4

[M+NH4]+

845.51582

270.9

[M+K]+

866.44516

276.7

[M+H-H2O]+

810.47926

269.8

[M+HCOO]-

872.48020

271.9

[M+CH3COO]-

886.49585

274.9

[M+Na-2H]-

848.45667

286.8

[M]+

827.48145

277.0

[M]-

827.48255

277.0

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

Schembl22856183

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe