S-[(1z)-1-carboxy-3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-nonen-2-yl]cysteinylglycine (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]+	617.022176	189.1
[M+Na]+	639.004118	194.4
[M-H]-	615.007624	201.7
[M+NH4]+	634.048723	199.1
[M+K]+	654.978058	202.1
[M+H-H2O]+	599.012160	177.8
[M+HCOO]-	661.013101	192.1
[M+CH3COO]-	675.028751	252.0
[M+Na-2H]-	636.989566	185.0
[M]+	616.01435142	182.1
[M]-	616.01544858	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.022176

189.1

[M+Na]+

639.004118

194.4

[M-H]-

615.007624

201.7

[M+NH4]+

634.048723

199.1

[M+K]+

654.978058

202.1

[M+H-H2O]+

599.012160

177.8

[M+HCOO]-

661.013101

192.1

[M+CH3COO]-

675.028751

252.0

[M+Na-2H]-

636.989566

185.0

[M]+

616.01435142

182.1

[M]-

616.01544858

182.1

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

S-[(1z)-1-carboxy-3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-nonen-2-yl]cysteinylglycine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe