PubChemLite - Chlamydocin (C28H38N4O6)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N1)CCCCCC(=O)[C@@H]3CO3)CC4=CC=CC=C4)C

InChI

InChI=1S/C28H38N4O6/c1-28(2)27(37)30-20(16-18-10-5-3-6-11-18)26(36)32-15-9-13-21(32)25(35)29-19(24(34)31-28)12-7-4-8-14-22(33)23-17-38-23/h3,5-6,10-11,19-21,23H,4,7-9,12-17H2,1-2H3,(H,29,35)(H,30,37)(H,31,34)/t19-,20-,21+,23-/m0/s1

InChIKey

SGYJGGKDGBXCNY-QXUYBEEESA-N

Compound name

(3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

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]+	527.28638	227.2
[M+Na]+	549.26832	231.3
[M-H]-	525.27182	226.7
[M+NH4]+	544.31292	221.8
[M+K]+	565.24226	225.6
[M+H-H2O]+	509.27636	222.8
[M+HCOO]-	571.27730	229.3
[M+CH3COO]-	585.29295	237.4
[M+Na-2H]-	547.25377	218.7
[M]+	526.27855	223.2
[M]-	526.27965	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.28638

227.2

[M+Na]+

549.26832

231.3

[M-H]-

525.27182

226.7

[M+NH4]+

544.31292

221.8

[M+K]+

565.24226

225.6

[M+H-H2O]+

509.27636

222.8

[M+HCOO]-

571.27730

229.3

[M+CH3COO]-

585.29295

237.4

[M+Na-2H]-

547.25377

218.7

[M]+

526.27855

223.2

[M]-

526.27965

223.2

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

Chlamydocin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe