(C46H69NO13)

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/C(CC(=O)O)O)C)O)O

InChI

InChI=1S/C46H69NO13/c1-25-17-35-40-37(23-44(58-40)29(5)16-26(2)24-47-44)56-43(21-25,55-35)22-28(4)39-27(3)11-13-45(52,59-39)41(51)36-20-34-33(53-36)18-30(6)46(57-34)15-14-42(60-46)12-7-8-32(54-42)10-9-31(48)19-38(49)50/h7-10,25-27,29-37,39-41,47-48,51-52H,4,11-24H2,1-3,5-6H3,(H,49,50)/b10-9+

InChIKey

ZTTACMNCQPVUOH-MDZDMXLPSA-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]+	844.484146	273.5
[M+Na]+	866.466088	269.0
[M-H]-	842.469594	271.7
[M+NH4]+	861.510693	273.7
[M+K]+	882.440028	279.4
[M+H-H2O]+	826.474130	272.3
[M+HCOO]-	888.475071	274.6
[M+CH3COO]-	902.490721	277.5
[M+Na-2H]-	864.451536	290.0
[M]+	843.47632142	281.1
[M]-	843.47741858	281.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

844.484146

273.5

[M+Na]+

866.466088

269.0

[M-H]-

842.469594

271.7

[M+NH4]+

861.510693

273.7

[M+K]+

882.440028

279.4

[M+H-H2O]+

826.474130

272.3

[M+HCOO]-

888.475071

274.6

[M+CH3COO]-

902.490721

277.5

[M+Na-2H]-

864.451536

290.0

[M]+

843.47632142

281.1

[M]-

843.47741858

281.1

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe