PubChemLite - 8''-hydroxypactamycin (C28H38N4O9)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)O)C(=O)OC[C@]2([C@H]([C@@H]([C@]([C@@]2(C)O)(C(C)O)NC(=O)N(C)C)N)NC3=CC=CC(=C3)C(=O)CO)O

InChI

InChI=1S/C28H38N4O9/c1-15-8-6-11-19(35)21(15)24(37)41-14-27(40)23(30-18-10-7-9-17(12-18)20(36)13-33)22(29)28(16(2)34,26(27,3)39)31-25(38)32(4)5/h6-12,16,22-23,30,33-35,39-40H,13-14,29H2,1-5H3,(H,31,38)/t16?,22-,23-,26-,27+,28-/m0/s1

InChIKey

REZOEBXINKYJRQ-HTTUFWJVSA-N

Compound name

[(1S,2R,3R,4S,5S)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-5-[3-(2-hydroxyacetyl)anilino]-3-(1-hydroxyethyl)-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate

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]+	575.27113	223.5
[M+Na]+	597.25307	224.6
[M+NH4]+	592.29767	226.3
[M+K]+	613.22701	225.4
[M-H]-	573.25657	223.1
[M+Na-2H]-	595.23852	240.5
[M]+	574.26330	222.9
[M]-	574.26440	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.27113

223.5

[M+Na]+

597.25307

224.6

[M+NH4]+

592.29767

226.3

[M+K]+

613.22701

225.4

[M-H]-

573.25657

223.1

[M+Na-2H]-

595.23852

240.5

[M]+

574.26330

222.9

[M]-

574.26440

222.9

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

8''-hydroxypactamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe