PubChemLite - 1268524-70-4 (C23H25ClN4O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C

InChI

InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1

InChIKey

DNVXATUJJDPFDM-KRWDZBQOSA-N

Compound name

tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

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]+	457.14595	212.7
[M+Na]+	479.12789	225.4
[M+NH4]+	474.17249	218.4
[M+K]+	495.10183	220.8
[M-H]-	455.13139	214.4
[M+Na-2H]-	477.11334	215.9
[M]+	456.13812	215.9
[M]-	456.13922	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.14595

212.7

[M+Na]+

479.12789

225.4

[M+NH4]+

474.17249

218.4

[M+K]+

495.10183

220.8

[M-H]-

455.13139

214.4

[M+Na-2H]-

477.11334

215.9

[M]+

456.13812

215.9

[M]-

456.13922

215.9

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

1268524-70-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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