PubChemLite - 9030-19-7 (C51H83N3O18)

Structural Information

Molecular Formula

SMILES

CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)NC(=O)NCC(CO)CO)OC3C(C(C(C(O3)C)O)N)O

InChI

InChI=1S/C51H83N3O18/c1-30-17-15-13-11-9-7-5-6-8-10-12-14-16-18-38(71-49-48(66)44(52)47(65)33(4)70-49)24-42-45(54-50(67)53-27-34(28-55)29-56)41(62)26-51(68,72-42)25-37(59)22-40(61)39(60)20-19-35(57)21-36(58)23-43(63)69-32(3)31(2)46(30)64/h5-18,30-42,44-49,55-62,64-66,68H,19-29,52H2,1-4H3,(H2,53,54,67)

InChIKey

STQIEHJIXDFWML-UHFFFAOYSA-N

Compound name

1-[33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]urea

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]+	1026.5744	301.1
[M+Na]+	1048.5563	303.7
[M-H]-	1024.5598	298.5
[M+NH4]+	1043.6009	300.7
[M+K]+	1064.5303	292.2
[M+H-H2O]+	1008.5644	273.7
[M+HCOO]-	1070.5653	301.0
[M+CH3COO]-	1084.5810	303.2
[M+Na-2H]-	1046.5418	329.8
[M]+	1025.5666	311.5
[M]-	1025.5676	311.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1026.5744

301.1

[M+Na]+

1048.5563

303.7

[M-H]-

1024.5598

298.5

[M+NH4]+

1043.6009

300.7

[M+K]+

1064.5303

292.2

[M+H-H2O]+

1008.5644

273.7

[M+HCOO]-

1070.5653

301.0

[M+CH3COO]-

1084.5810

303.2

[M+Na-2H]-

1046.5418

329.8

[M]+

1025.5666

311.5

[M]-

1025.5676

311.5

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

9030-19-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe