PubChemLite - Schembl14015004 (C27H28N4O5)

Structural Information

Molecular Formula

SMILES

CC1=NN2C(=C(C=NC2=C1C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)C4=COC=C4)C5CCCCC5

InChI

InChI=1S/C27H28N4O5/c1-16-23(26(33)29-22(27(34)35)13-17-7-9-20(32)10-8-17)25-28-14-21(19-11-12-36-15-19)24(31(25)30-16)18-5-3-2-4-6-18/h7-12,14-15,18,22,32H,2-6,13H2,1H3,(H,29,33)(H,34,35)/t22-/m0/s1

InChIKey

HLKDCITUPZBBBS-QFIPXVFZSA-N

Compound name

(2S)-2-[[7-cyclohexyl-6-(furan-3-yl)-2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-hydroxyphenyl)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]+	489.21324	213.0
[M+Na]+	511.19518	216.3
[M-H]-	487.19868	221.6
[M+NH4]+	506.23978	216.6
[M+K]+	527.16912	212.4
[M+H-H2O]+	471.20322	202.7
[M+HCOO]-	533.20416	225.2
[M+CH3COO]-	547.21981	219.1
[M+Na-2H]-	509.18063	208.4
[M]+	488.20541	212.6
[M]-	488.20651	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.21324

213.0

[M+Na]+

511.19518

216.3

[M-H]-

487.19868

221.6

[M+NH4]+

506.23978

216.6

[M+K]+

527.16912

212.4

[M+H-H2O]+

471.20322

202.7

[M+HCOO]-

533.20416

225.2

[M+CH3COO]-

547.21981

219.1

[M+Na-2H]-

509.18063

208.4

[M]+

488.20541

212.6

[M]-

488.20651

212.6

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

Schembl14015004

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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