PubChemLite - 127062-22-0 (C20H30N4O9S2)

Structural Information

Molecular Formula

SMILES

C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)ON3C(=O)CC(C3=O)S(=O)(=O)O)NC(=O)N2

InChI

InChI=1S/C20H30N4O9S2/c25-15(7-4-3-6-13-18-12(11-34-13)22-20(29)23-18)21-9-5-1-2-8-17(27)33-24-16(26)10-14(19(24)28)35(30,31)32/h12-14,18H,1-11H2,(H,21,25)(H2,22,23,29)(H,30,31,32)/t12-,13-,14?,18-/m0/s1

InChIKey

UQZHJQWIISKTJN-YALINYFNSA-N

Compound name

1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic 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]+	535.15273	219.2
[M+Na]+	557.13467	219.8
[M-H]-	533.13817	217.7
[M+NH4]+	552.17927	224.9
[M+K]+	573.10861	216.8
[M+H-H2O]+	517.14271	216.3
[M+HCOO]-	579.14365	219.0
[M+CH3COO]-	593.15930	234.9
[M+Na-2H]-	555.12012	213.0
[M]+	534.14490	222.3
[M]-	534.14600	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.15273

219.2

[M+Na]+

557.13467

219.8

[M-H]-

533.13817

217.7

[M+NH4]+

552.17927

224.9

[M+K]+

573.10861

216.8

[M+H-H2O]+

517.14271

216.3

[M+HCOO]-

579.14365

219.0

[M+CH3COO]-

593.15930

234.9

[M+Na-2H]-

555.12012

213.0

[M]+

534.14490

222.3

[M]-

534.14600

222.3

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

127062-22-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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