PubChemLite - 120075-24-3 (C31H36N4O7S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1S(=O)(=O)NC(=NCCC[C@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)N)C)C)OC

InChI

InChI=1S/C31H36N4O7S/c1-18-16-27(41-4)19(2)20(3)28(18)43(39,40)35-30(32)33-15-9-14-26(29(36)37)34-31(38)42-17-25-23-12-7-5-10-21(23)22-11-6-8-13-24(22)25/h5-8,10-13,16,25-26H,9,14-15,17H2,1-4H3,(H,34,38)(H,36,37)(H3,32,33,35)/t26-/m1/s1

InChIKey

LKGHIEITYHYVED-AREMUKBSSA-N

Compound name

(2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic 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]+	609.23775	242.7
[M+Na]+	631.21969	243.4
[M-H]-	607.22319	249.1
[M+NH4]+	626.26429	247.0
[M+K]+	647.19363	241.7
[M+H-H2O]+	591.22773	234.2
[M+HCOO]-	653.22867	255.5
[M+CH3COO]-	667.24432	271.7
[M+Na-2H]-	629.20514	242.1
[M]+	608.22992	249.9
[M]-	608.23102	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.23775

242.7

[M+Na]+

631.21969

243.4

[M-H]-

607.22319

249.1

[M+NH4]+

626.26429

247.0

[M+K]+

647.19363

241.7

[M+H-H2O]+

591.22773

234.2

[M+HCOO]-

653.22867

255.5

[M+CH3COO]-

667.24432

271.7

[M+Na-2H]-

629.20514

242.1

[M]+

608.22992

249.9

[M]-

608.23102

249.9

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

120075-24-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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