PubChemLite - 13320-31-5 (C31H42N2O6)

Structural Information

Molecular Formula

SMILES

CC(CC(=O)OCCOC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCCOC(=O)CC(C)N3CC3)N4CC4

InChI

InChI=1S/C31H42N2O6/c1-23(32-13-14-32)21-29(34)38-19-17-36-27-9-5-25(6-10-27)31(3,4)26-7-11-28(12-8-26)37-18-20-39-30(35)22-24(2)33-15-16-33/h5-12,23-24H,13-22H2,1-4H3

InChIKey

JEBTVWVLWHTMOZ-UHFFFAOYSA-N

Compound name

2-[4-[2-[4-[2-[3-(aziridin-1-yl)butanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 3-(aziridin-1-yl)butanoate

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]+	539.31154	230.1
[M+Na]+	561.29348	231.0
[M-H]-	537.29698	237.1
[M+NH4]+	556.33808	223.2
[M+K]+	577.26742	227.6
[M+H-H2O]+	521.30152	221.2
[M+HCOO]-	583.30246	241.6
[M+CH3COO]-	597.31811	250.2
[M+Na-2H]-	559.27893	224.9
[M]+	538.30371	240.1
[M]-	538.30481	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.31154

230.1

[M+Na]+

561.29348

231.0

[M-H]-

537.29698

237.1

[M+NH4]+

556.33808

223.2

[M+K]+

577.26742

227.6

[M+H-H2O]+

521.30152

221.2

[M+HCOO]-

583.30246

241.6

[M+CH3COO]-

597.31811

250.2

[M+Na-2H]-

559.27893

224.9

[M]+

538.30371

240.1

[M]-

538.30481

240.1

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

13320-31-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe