PubChemLite - Sch42729 (C31H58N2O10)

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)O)O)O)CC)CC

InChI

InChI=1S/C31H58N2O10/c1-5-18-10-8-11-20(7-3)29(39)33-15-9-12-19(6-2)21(14-13-18)41-31-28(23(32)24(35)17(4)40-31)43-30-27(38)26(37)25(36)22(16-34)42-30/h17-28,30-31,34-38H,5-16,32H2,1-4H3,(H,33,39)

InChIKey

VSINHLXABDCMGP-UHFFFAOYSA-N

Compound name

10-[4-amino-5-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]+	619.41638	256.7
[M+Na]+	641.39832	252.7
[M-H]-	617.40182	254.1
[M+NH4]+	636.44292	247.5
[M+K]+	657.37226	252.5
[M+H-H2O]+	601.40636	251.4
[M+HCOO]-	663.40730	249.7
[M+CH3COO]-	677.42295	257.9
[M+Na-2H]-	639.38377	284.5
[M]+	618.40855	264.7
[M]-	618.40965	264.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.41638

256.7

[M+Na]+

641.39832

252.7

[M-H]-

617.40182

254.1

[M+NH4]+

636.44292

247.5

[M+K]+

657.37226

252.5

[M+H-H2O]+

601.40636

251.4

[M+HCOO]-

663.40730

249.7

[M+CH3COO]-

677.42295

257.9

[M+Na-2H]-

639.38377

284.5

[M]+

618.40855

264.7

[M]-

618.40965

264.7

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

Sch42729

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe