PubChemLite - Dtxsid201348639 (C15H11F15N2O5S)

Structural Information

Molecular Formula

SMILES

C(C(C(=O)NCC(=O)O)N)S/C(=C\C(=O)O)/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C15H11F15N2O5S/c16-9(17,5(1-6(33)34)38-3-4(31)8(37)32-2-7(35)36)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h1,4H,2-3,31H2,(H,32,37)(H,33,34)(H,35,36)/b5-1-

InChIKey

OYNVTOCXVNFYCB-KTAJNNJTSA-N

Compound name

(Z)-3-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodec-2-enoic 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]+	617.02218	189.1
[M+Na]+	639.00412	194.4
[M-H]-	615.00762	201.7
[M+NH4]+	634.04872	199.1
[M+K]+	654.97806	202.1
[M+H-H2O]+	599.01216	177.8
[M+HCOO]-	661.01310	192.1
[M+CH3COO]-	675.02875	252.0
[M+Na-2H]-	636.98957	185.0
[M]+	616.01435	182.1
[M]-	616.01545	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.02218

189.1

[M+Na]+

639.00412

194.4

[M-H]-

615.00762

201.7

[M+NH4]+

634.04872

199.1

[M+K]+

654.97806

202.1

[M+H-H2O]+

599.01216

177.8

[M+HCOO]-

661.01310

192.1

[M+CH3COO]-

675.02875

252.0

[M+Na-2H]-

636.98957

185.0

[M]+

616.01435

182.1

[M]-

616.01545

182.1

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

Dtxsid201348639

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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