PubChemLite - 13320-34-8 (C31H42N2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H42N2O6/c1-5-27(32-15-16-32)29(34)38-21-19-36-25-11-7-23(8-12-25)31(3,4)24-9-13-26(14-10-24)37-20-22-39-30(35)28(6-2)33-17-18-33/h7-14,27-28H,5-6,15-22H2,1-4H3

InChIKey

ZFUFVBRQJLAZNT-UHFFFAOYSA-N

Compound name

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

13320-34-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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