PubChemLite - Einecs 244-674-6 (C27H29NO4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NC(CSC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C27H29NO4S/c1-26(2,3)32-25(31)28-23(24(29)30)19-33-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,19H2,1-3H3,(H,28,31)(H,29,30)

InChIKey

JDTOWOURWBDELG-UHFFFAOYSA-N

Compound name

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic 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]+	464.18901	212.2
[M+Na]+	486.17095	212.9
[M-H]-	462.17445	218.7
[M+NH4]+	481.21555	218.5
[M+K]+	502.14489	208.4
[M+H-H2O]+	446.17899	202.7
[M+HCOO]-	508.17993	223.0
[M+CH3COO]-	522.19558	230.5
[M+Na-2H]-	484.15640	213.4
[M]+	463.18118	213.8
[M]-	463.18228	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.18901

212.2

[M+Na]+

486.17095

212.9

[M-H]-

462.17445

218.7

[M+NH4]+

481.21555

218.5

[M+K]+

502.14489

208.4

[M+H-H2O]+

446.17899

202.7

[M+HCOO]-

508.17993

223.0

[M+CH3COO]-

522.19558

230.5

[M+Na-2H]-

484.15640

213.4

[M]+

463.18118

213.8

[M]-

463.18228

213.8

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

Einecs 244-674-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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