PubChemLite - (C47H71NO12)

Structural Information

Molecular Formula

SMILES

CC1CC2C3C(CC4(O3)C(CC(CN4)C)C)OC(C1)(O2)CC(=C)C5C(CC(C(O5)(C(C6CC7C(O6)CC(C8(O7)CCC9(O8)CC=CC(O9)/C=C/CCC(=O)O)C)O)O)C)C

InChI

InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-12,26-28,30-38,40-42,48,51-52H,4,9,13-25H2,1-3,5-7H3,(H,49,50)/b11-8+

InChIKey

BVZWTQCTAVYACS-DHZHZOJOSA-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]+	842.50488	271.9
[M+Na]+	864.48682	268.1
[M-H]-	840.49032	269.8
[M+NH4]+	859.53142	272.2
[M+K]+	880.46076	277.6
[M+H-H2O]+	824.49486	271.3
[M+HCOO]-	886.49580	273.2
[M+CH3COO]-	900.51145	276.1
[M+Na-2H]-	862.47227	288.6
[M]+	841.49705	278.8
[M]-	841.49815	278.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

842.50488

271.9

[M+Na]+

864.48682

268.1

[M-H]-

840.49032

269.8

[M+NH4]+

859.53142

272.2

[M+K]+

880.46076

277.6

[M+H-H2O]+

824.49486

271.3

[M+HCOO]-

886.49580

273.2

[M+CH3COO]-

900.51145

276.1

[M+Na-2H]-

862.47227

288.6

[M]+

841.49705

278.8

[M]-

841.49815

278.8

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