PubChemLite - Sedecamycin (C27H35NO8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]2C[C@@H](/C=C/C(=C/C[C@@H](/C=C/C(=C/[C@H]([C@@](C1=O)(C(=O)O2)C)NC(=O)C(=O)C)/C)O)/C)OC(=O)C

InChI

InChI=1S/C27H35NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17,20-23,31H,10,14H2,1-6H3,(H,28,33)/b11-8+,12-9+,15-7+,16-13+/t17-,20+,21-,22-,23-,27+/m1/s1

InChIKey

LSNBAGMWJRMBEO-VGBMZARNSA-N

Compound name

[(1S,2R,3E,5E,7S,9E,11E,13S,15R,19R)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanoylamino)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-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]+	502.24355	244.2
[M+Na]+	524.22549	241.5
[M-H]-	500.22899	225.1
[M+NH4]+	519.27009	252.4
[M+K]+	540.19943	243.7
[M+H-H2O]+	484.23353	246.0
[M+HCOO]-	546.23447	236.6
[M+CH3COO]-	560.25012	242.6
[M+Na-2H]-	522.21094	245.8
[M]+	501.23572	248.6
[M]-	501.23682	248.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.24355

244.2

[M+Na]+

524.22549

241.5

[M-H]-

500.22899

225.1

[M+NH4]+

519.27009

252.4

[M+K]+

540.19943

243.7

[M+H-H2O]+

484.23353

246.0

[M+HCOO]-

546.23447

236.6

[M+CH3COO]-

560.25012

242.6

[M+Na-2H]-

522.21094

245.8

[M]+

501.23572

248.6

[M]-

501.23682

248.6

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

Sedecamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe