PubChemLite - Antibiotic k 73a (C24H27NO7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]([C@@H](CC(O1)C2=CC3=C(C=C2)C(=O)C4=C(C3=O)[C@H](O[C@H]5[C@@H]4OC(=O)C5)C)N(C)C)O

InChI

InChI=1S/C24H27NO7/c1-10-19-20(24-17(30-10)9-18(26)32-24)22(28)13-6-5-12(7-14(13)23(19)29)16-8-15(25(3)4)21(27)11(2)31-16/h5-7,10-11,15-17,21,24,27H,8-9H2,1-4H3/t10-,11-,15-,16?,17-,21-,24+/m1/s1

InChIKey

NWPHOPMRDKFXFP-SIPAFCNMSA-N

Compound name

(11R,15R,17R)-5-[(4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione

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]+	442.18602	205.0
[M+Na]+	464.16796	211.6
[M-H]-	440.17146	215.7
[M+NH4]+	459.21256	214.9
[M+K]+	480.14190	211.7
[M+H-H2O]+	424.17600	198.1
[M+HCOO]-	486.17694	213.7
[M+CH3COO]-	500.19259	241.6
[M+Na-2H]-	462.15341	202.2
[M]+	441.17819	207.0
[M]-	441.17929	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.18602

205.0

[M+Na]+

464.16796

211.6

[M-H]-

440.17146

215.7

[M+NH4]+

459.21256

214.9

[M+K]+

480.14190

211.7

[M+H-H2O]+

424.17600

198.1

[M+HCOO]-

486.17694

213.7

[M+CH3COO]-

500.19259

241.6

[M+Na-2H]-

462.15341

202.2

[M]+

441.17819

207.0

[M]-

441.17929

207.0

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

Antibiotic k 73a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe