PubChemLite - 2170746-97-9 (C20H26N4O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CC2(CCCCC2)N3C(=C(C4=CN=C(N=C43)SC)O)C1=O

InChI

InChI=1S/C20H26N4O4S/c1-19(2,3)28-18(27)23-11-20(8-6-5-7-9-20)24-13(16(23)26)14(25)12-10-21-17(29-4)22-15(12)24/h10,25H,5-9,11H2,1-4H3

InChIKey

WISYVWISRLRKNF-UHFFFAOYSA-N

Compound name

tert-butyl 8-hydroxy-4-methylsulfanyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate

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]+	419.17476	201.4
[M+Na]+	441.15670	209.7
[M-H]-	417.16020	202.1
[M+NH4]+	436.20130	212.8
[M+K]+	457.13064	205.0
[M+H-H2O]+	401.16474	193.9
[M+HCOO]-	463.16568	205.1
[M+CH3COO]-	477.18133	220.9
[M+Na-2H]-	439.14215	202.2
[M]+	418.16693	204.2
[M]-	418.16803	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.17476

201.4

[M+Na]+

441.15670

209.7

[M-H]-

417.16020

202.1

[M+NH4]+

436.20130

212.8

[M+K]+

457.13064

205.0

[M+H-H2O]+

401.16474

193.9

[M+HCOO]-

463.16568

205.1

[M+CH3COO]-

477.18133

220.9

[M+Na-2H]-

439.14215

202.2

[M]+

418.16693

204.2

[M]-

418.16803

204.2

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

2170746-97-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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