PubChemLite - Antibiotic dc 107 (C22H26N2O6S3)

Structural Information

Molecular Formula

SMILES

CC1C2=NC(=CS2)/C=C\C=C/C(=O)C(/C=C(\CCC3(CC(=O)N1)C(C(=O)SS3=O)(C)O)/C)O

InChI

InChI=1S/C22H26N2O6S3/c1-13-8-9-22(21(3,29)20(28)32-33(22)30)11-18(27)23-14(2)19-24-15(12-31-19)6-4-5-7-16(25)17(26)10-13/h4-7,10,12,14,17,26,29H,8-9,11H2,1-3H3,(H,23,27)/b6-4-,7-5-,13-10-

InChIKey

ZHTRILQJTPJGNK-GZTIPBDCSA-N

Compound name

(9Z,13Z,15Z)-4',11-dihydroxy-2,4',9-trimethyl-1'-oxospiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-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]+	511.10258	205.0
[M+Na]+	533.08452	211.1
[M+NH4]+	528.12912	211.0
[M+K]+	549.05846	202.4
[M-H]-	509.08802	204.4
[M+Na-2H]-	531.06997	207.7
[M]+	510.09475	206.6
[M]-	510.09585	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.10258

205.0

[M+Na]+

533.08452

211.1

[M+NH4]+

528.12912

211.0

[M+K]+

549.05846

202.4

[M-H]-

509.08802

204.4

[M+Na-2H]-

531.06997

207.7

[M]+

510.09475

206.6

[M]-

510.09585

206.6

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

Antibiotic dc 107

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe