PubChemLite - Sch42282 (C37H68N2O15)

Structural Information

Molecular Formula

SMILES

CCC1CCCC(C(=O)NCCCC(C(CC1)OC2C(C(C(C(O2)C)O)N)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)CC)CC

InChI

InChI=1S/C37H68N2O15/c1-5-19-10-8-11-21(7-3)34(48)39-15-9-12-20(6-2)22(14-13-19)50-37-33(25(38)26(42)18(4)49-37)54-36-31(47)29(45)32(24(17-41)52-36)53-35-30(46)28(44)27(43)23(16-40)51-35/h18-33,35-37,40-47H,5-17,38H2,1-4H3,(H,39,48)

InChIKey

RIPZNAKDQBCTCM-UHFFFAOYSA-N

Compound name

10-[4-amino-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3,7,11-triethyl-azacyclotetradecan-2-one

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]+	781.46928	283.2
[M+Na]+	803.45122	283.6
[M-H]-	779.45472	273.5
[M+NH4]+	798.49582	280.7
[M+K]+	819.42516	274.5
[M+H-H2O]+	763.45926	266.5
[M+HCOO]-	825.46020	281.6
[M+CH3COO]-	839.47585	284.6
[M+Na-2H]-	801.43667	305.5
[M]+	780.46145	281.1
[M]-	780.46255	281.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.46928

283.2

[M+Na]+

803.45122

283.6

[M-H]-

779.45472

273.5

[M+NH4]+

798.49582

280.7

[M+K]+

819.42516

274.5

[M+H-H2O]+

763.45926

266.5

[M+HCOO]-

825.46020

281.6

[M+CH3COO]-

839.47585

284.6

[M+Na-2H]-

801.43667

305.5

[M]+

780.46145

281.1

[M]-

780.46255

281.1

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

Sch42282

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe