PubChemLite - 7-deoxypactamycin (C28H38N4O7)

Structural Information

Molecular Formula

SMILES

CC[C@@]1([C@H]([C@@H]([C@@]([C@]1(C)O)(COC(=O)C2=C(C=CC=C2O)C)O)NC3=CC=CC(=C3)C(=O)C)N)NC(=O)N(C)C

InChI

InChI=1S/C28H38N4O7/c1-7-27(31-25(36)32(5)6)22(29)23(30-19-12-9-11-18(14-19)17(3)33)28(38,26(27,4)37)15-39-24(35)21-16(2)10-8-13-20(21)34/h8-14,22-23,30,34,37-38H,7,15,29H2,1-6H3,(H,31,36)/t22-,23-,26+,27-,28+/m0/s1

InChIKey

ZDHIGMAZJWYGPX-YONDKBSQSA-N

Compound name

[(1S,2R,3S,4S,5S)-5-(3-acetylanilino)-4-amino-3-(dimethylcarbamoylamino)-3-ethyl-1,2-dihydroxy-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]+	543.28133	222.5
[M+Na]+	565.26327	225.5
[M-H]-	541.26677	229.2
[M+NH4]+	560.30787	232.5
[M+K]+	581.23721	225.8
[M+H-H2O]+	525.27131	217.2
[M+HCOO]-	587.27225	239.3
[M+CH3COO]-	601.28790	258.9
[M+Na-2H]-	563.24872	219.6
[M]+	542.27350	224.4
[M]-	542.27460	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.28133

222.5

[M+Na]+

565.26327

225.5

[M-H]-

541.26677

229.2

[M+NH4]+

560.30787

232.5

[M+K]+

581.23721

225.8

[M+H-H2O]+

525.27131

217.2

[M+HCOO]-

587.27225

239.3

[M+CH3COO]-

601.28790

258.9

[M+Na-2H]-

563.24872

219.6

[M]+

542.27350

224.4

[M]-

542.27460

224.4

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

7-deoxypactamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe