PubChemLite - Obp-801 (C20H31N3O6S2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C(=O)N[C@@H]2CSSCC/C=C/[C@H](CC(=O)N1)OC(=O)C[C@@H]([C@H](NC2=O)C(C)C)O

InChI

InChI=1S/C20H31N3O6S2/c1-11(2)18-15(24)9-17(26)29-13-6-4-5-7-30-31-10-14(20(28)23-18)22-19(27)12(3)21-16(25)8-13/h4,6,11-15,18,24H,5,7-10H2,1-3H3,(H,21,25)(H,22,27)(H,23,28)/b6-4+/t12-,13-,14-,15+,18-/m1/s1

InChIKey

XFLBOEMFLGLWFF-HDXRNPEWSA-N

Compound name

(1S,5S,6R,9S,15E,20R)-5-hydroxy-20-methyl-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-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]+	474.17272	206.5
[M+Na]+	496.15466	207.7
[M-H]-	472.15816	190.0
[M+NH4]+	491.19926	206.1
[M+K]+	512.12860	205.8
[M+H-H2O]+	456.16270	210.7
[M+HCOO]-	518.16364	192.8
[M+CH3COO]-	532.17929	216.5
[M+Na-2H]-	494.14011	203.8
[M]+	473.16489	198.6
[M]-	473.16599	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.17272

206.5

[M+Na]+

496.15466

207.7

[M-H]-

472.15816

190.0

[M+NH4]+

491.19926

206.1

[M+K]+

512.12860

205.8

[M+H-H2O]+

456.16270

210.7

[M+HCOO]-

518.16364

192.8

[M+CH3COO]-

532.17929

216.5

[M+Na-2H]-

494.14011

203.8

[M]+

473.16489

198.6

[M]-

473.16599

198.6

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

Obp-801

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe