PubChemLite - Schembl14015027 (C30H28ClN5O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C30H28ClN5O3/c31-21-12-10-18(11-13-21)23-16-33-28-24(17-34-36(28)27(23)19-6-2-1-3-7-19)29(37)35-26(30(38)39)14-20-15-32-25-9-5-4-8-22(20)25/h4-5,8-13,15-17,19,26,32H,1-3,6-7,14H2,(H,35,37)(H,38,39)/t26-/m0/s1

InChIKey

VUCJBUCPNMPGNB-SANMLTNESA-N

Compound name

(2S)-2-[[6-(4-chlorophenyl)-7-cyclohexylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic 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]+	542.19533	222.2
[M+Na]+	564.17727	227.0
[M-H]-	540.18077	229.6
[M+NH4]+	559.22187	225.4
[M+K]+	580.15121	218.6
[M+H-H2O]+	524.18531	210.5
[M+HCOO]-	586.18625	229.0
[M+CH3COO]-	600.20190	227.1
[M+Na-2H]-	562.16272	219.0
[M]+	541.18750	222.6
[M]-	541.18860	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.19533

222.2

[M+Na]+

564.17727

227.0

[M-H]-

540.18077

229.6

[M+NH4]+

559.22187

225.4

[M+K]+

580.15121

218.6

[M+H-H2O]+

524.18531

210.5

[M+HCOO]-

586.18625

229.0

[M+CH3COO]-

600.20190

227.1

[M+Na-2H]-

562.16272

219.0

[M]+

541.18750

222.6

[M]-

541.18860

222.6

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

Schembl14015027

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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