PubChemLite - Gamma-lactone derivative 31 (C30H34N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)[C@@H](CCNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O

InChI

InChI=1S/C30H34N2O6S/c1-20(2)18-32(39(36,37)22-14-12-21(3)13-15-22)28(29(33)34)16-17-31-30(35)38-19-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27/h4-15,20,27-28H,16-19H2,1-3H3,(H,31,35)(H,33,34)/t28-/m0/s1

InChIKey

ZBPGHMQQCBXZHV-NDEPHWFRSA-N

Compound name

(2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butanoic 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]+	551.22103	231.8
[M+Na]+	573.20297	232.5
[M-H]-	549.20647	238.4
[M+NH4]+	568.24757	238.8
[M+K]+	589.17691	230.3
[M+H-H2O]+	533.21101	223.7
[M+HCOO]-	595.21195	242.7
[M+CH3COO]-	609.22760	254.6
[M+Na-2H]-	571.18842	230.5
[M]+	550.21320	238.8
[M]-	550.21430	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.22103

231.8

[M+Na]+

573.20297

232.5

[M-H]-

549.20647

238.4

[M+NH4]+

568.24757

238.8

[M+K]+

589.17691

230.3

[M+H-H2O]+

533.21101

223.7

[M+HCOO]-

595.21195

242.7

[M+CH3COO]-

609.22760

254.6

[M+Na-2H]-

571.18842

230.5

[M]+

550.21320

238.8

[M]-

550.21430

238.8

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

Gamma-lactone derivative 31

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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