Varlaxin 754 (C30H54N6O14S)

Structural Information

Molecular Formula

SMILES

CCC(C)C(C(=O)N1C2CC(CCC2CC1C(=O)NCCCCN=C(N)N)OC3C(C(C(C(O3)CO)O)O)O)NC(=O)C(COS(=O)(=O)O)OC

InChI

InChI=1S/C30H54N6O14S/c1-4-15(2)22(35-27(42)21(47-3)14-48-51(44,45)46)28(43)36-18-12-17(49-29-25(40)24(39)23(38)20(13-37)50-29)8-7-16(18)11-19(36)26(41)33-9-5-6-10-34-30(31)32/h15-25,29,37-40H,4-14H2,1-3H3,(H,33,41)(H,35,42)(H4,31,32,34)(H,44,45,46)

InChIKey

RAJLZDCTCSZRRK-UHFFFAOYSA-N

Compound name

[3-[[1-[2-[4-(diaminomethylideneamino)butylcarbamoyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate

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]+	755.349136	258.6
[M+Na]+	777.331078	256.9
[M-H]-	753.334584	256.7
[M+NH4]+	772.375683	259.1
[M+K]+	793.305018	258.3
[M+H-H2O]+	737.339120	242.8
[M+HCOO]-	799.340061	260.1
[M+CH3COO]-	813.355711	263.3
[M+Na-2H]-	775.316526	285.7
[M]+	754.34131142	276.6
[M]-	754.34240858	276.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

755.349136

258.6

[M+Na]+

777.331078

256.9

[M-H]-

753.334584

256.7

[M+NH4]+

772.375683

259.1

[M+K]+

793.305018

258.3

[M+H-H2O]+

737.339120

242.8

[M+HCOO]-

799.340061

260.1

[M+CH3COO]-

813.355711

263.3

[M+Na-2H]-

775.316526

285.7

[M]+

754.34131142

276.6

[M]-

754.34240858

276.6

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

Varlaxin 754

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe