PubChemLite - (4-{4-[(tert-butoxycarbonyl)amino]-2,2-bis(ethoxycarbonyl)butyl}phenyl)sulfamic acid (C21H32N2O9S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(CCNC(=O)OC(C)(C)C)(CC1=CC=C(C=C1)NS(=O)(=O)O)C(=O)OCC

InChI

InChI=1S/C21H32N2O9S/c1-6-30-17(24)21(18(25)31-7-2,12-13-22-19(26)32-20(3,4)5)14-15-8-10-16(11-9-15)23-33(27,28)29/h8-11,23H,6-7,12-14H2,1-5H3,(H,22,26)(H,27,28,29)

InChIKey

VHLMZWXTBDMYOE-UHFFFAOYSA-N

Compound name

[4-[2,2-bis(ethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfamic acid

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]+	489.19014	210.3
[M+Na]+	511.17208	210.5
[M-H]-	487.17558	210.7
[M+NH4]+	506.21668	206.8
[M+K]+	527.14602	210.4
[M+H-H2O]+	471.18012	202.5
[M+HCOO]-	533.18106	211.9
[M+CH3COO]-	547.19671	235.2
[M+Na-2H]-	509.15753	212.8
[M]+	488.18231	218.7
[M]-	488.18341	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.19014

210.3

[M+Na]+

511.17208

210.5

[M-H]-

487.17558

210.7

[M+NH4]+

506.21668

206.8

[M+K]+

527.14602

210.4

[M+H-H2O]+

471.18012

202.5

[M+HCOO]-

533.18106

211.9

[M+CH3COO]-

547.19671

235.2

[M+Na-2H]-

509.15753

212.8

[M]+

488.18231

218.7

[M]-

488.18341

218.7

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

(4-{4-[(tert-butoxycarbonyl)amino]-2,2-bis(ethoxycarbonyl)butyl}phenyl)sulfamic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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