PubChemLite - Asalin (C22H33Cl2N3O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@@H](C(C)C)NC(=O)C(CC1=CC=C(C=C1)N(CCCl)CCCl)NC(=O)C

InChI

InChI=1S/C22H33Cl2N3O4/c1-5-31-22(30)20(15(2)3)26-21(29)19(25-16(4)28)14-17-6-8-18(9-7-17)27(12-10-23)13-11-24/h6-9,15,19-20H,5,10-14H2,1-4H3,(H,25,28)(H,26,29)/t19?,20-/m1/s1

InChIKey

LGLLXTFYYXSARU-GFOWMXPYSA-N

Compound name

ethyl (2R)-2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-methylbutanoate

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]+	474.19208	214.6
[M+Na]+	496.17402	215.7
[M-H]-	472.17752	217.7
[M+NH4]+	491.21862	223.6
[M+K]+	512.14796	212.7
[M+H-H2O]+	456.18206	208.1
[M+HCOO]-	518.18300	225.2
[M+CH3COO]-	532.19865	245.5
[M+Na-2H]-	494.15947	208.0
[M]+	473.18425	222.3
[M]-	473.18535	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.19208

214.6

[M+Na]+

496.17402

215.7

[M-H]-

472.17752

217.7

[M+NH4]+

491.21862

223.6

[M+K]+

512.14796

212.7

[M+H-H2O]+

456.18206

208.1

[M+HCOO]-

518.18300

225.2

[M+CH3COO]-

532.19865

245.5

[M+Na-2H]-

494.15947

208.0

[M]+

473.18425

222.3

[M]-

473.18535

222.3

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

Asalin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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