PubChemLite - Sjg-136 (C31H32N4O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)C(=O)N3CC(=C)C[C@H]3C=N2)OCCCOC4=C(C=C5C(=C4)N=C[C@@H]6CC(=C)CN6C5=O)OC

InChI

InChI=1S/C31H32N4O6/c1-18-8-20-14-32-24-12-28(26(38-3)10-22(24)30(36)34(20)16-18)40-6-5-7-41-29-13-25-23(11-27(29)39-4)31(37)35-17-19(2)9-21(35)15-33-25/h10-15,20-21H,1-2,5-9,16-17H2,3-4H3/t20-,21-/m0/s1

InChIKey

RWZVMMQNDHPRQD-SFTDATJTSA-N

Compound name

(6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

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]+	557.23948	240.1
[M+Na]+	579.22142	249.8
[M-H]-	555.22492	248.9
[M+NH4]+	574.26602	246.7
[M+K]+	595.19536	246.0
[M+H-H2O]+	539.22946	231.4
[M+HCOO]-	601.23040	248.8
[M+CH3COO]-	615.24605	245.0
[M+Na-2H]-	577.20687	233.9
[M]+	556.23165	241.2
[M]-	556.23275	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.23948

240.1

[M+Na]+

579.22142

249.8

[M-H]-

555.22492

248.9

[M+NH4]+

574.26602

246.7

[M+K]+

595.19536

246.0

[M+H-H2O]+

539.22946

231.4

[M+HCOO]-

601.23040

248.8

[M+CH3COO]-

615.24605

245.0

[M+Na-2H]-

577.20687

233.9

[M]+

556.23165

241.2

[M]-

556.23275

241.2

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

Sjg-136

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe