PubChemLite - 13929-39-0 (C45H54N2O13)

Structural Information

Molecular Formula

SMILES

CC1/C=C/C=C(/C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)NC5=CC=CC=C5)\C

InChI

InChI=1S/C45H54N2O13/c1-22-14-13-15-23(2)44(55)47-30-20-32(57-21-33(49)46-29-16-11-10-12-17-29)34-35(40(30)53)39(52)27(6)42-36(34)43(54)45(8,60-42)58-19-18-31(56-9)24(3)41(59-28(7)48)26(5)38(51)25(4)37(22)50/h10-20,22,24-26,31,37-38,41,50-53H,21H2,1-9H3,(H,46,49)(H,47,55)/b14-13+,19-18+,23-15+

InChIKey

XWUFBLUKDLTJDE-WSDNBYAVSA-N

Compound name

[(9E,19E,21E)-27-(2-anilino-2-oxoethoxy)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

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]+	831.36988	277.2
[M+Na]+	853.35182	283.8
[M-H]-	829.35532	274.7
[M+NH4]+	848.39642	278.7
[M+K]+	869.32576	270.0
[M+H-H2O]+	813.35986	261.9
[M+HCOO]-	875.36080	279.7
[M+CH3COO]-	889.37645	282.1
[M+Na-2H]-	851.33727	282.4
[M]+	830.36205	293.2
[M]-	830.36315	293.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

831.36988

277.2

[M+Na]+

853.35182

283.8

[M-H]-

829.35532

274.7

[M+NH4]+

848.39642

278.7

[M+K]+

869.32576

270.0

[M+H-H2O]+

813.35986

261.9

[M+HCOO]-

875.36080

279.7

[M+CH3COO]-

889.37645

282.1

[M+Na-2H]-

851.33727

282.4

[M]+

830.36205

293.2

[M]-

830.36315

293.2

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

13929-39-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe