PubChemLite - Gsm-10h (C26H30F6N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)CC[C@H](C1=CN=C(C=C1)C(F)(F)F)N2CC[C@H](C[C@H]2C3=CC=C(C=C3)C(F)(F)F)CC(=O)O

InChI

InChI=1S/C26H30F6N2O2/c1-16(2)3-9-21(19-6-10-23(33-15-19)26(30,31)32)34-12-11-17(14-24(35)36)13-22(34)18-4-7-20(8-5-18)25(27,28)29/h4-8,10,15-17,21-22H,3,9,11-14H2,1-2H3,(H,35,36)/t17-,21-,22+/m1/s1

InChIKey

JPYSCTNQOYSJRQ-YHYVQYDKSA-N

Compound name

2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)pyridin-3-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic 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]+	517.22838	223.0
[M+Na]+	539.21032	226.3
[M-H]-	515.21382	219.4
[M+NH4]+	534.25492	225.0
[M+K]+	555.18426	219.2
[M+H-H2O]+	499.21836	207.4
[M+HCOO]-	561.21930	223.9
[M+CH3COO]-	575.23495	243.3
[M+Na-2H]-	537.19577	216.2
[M]+	516.22055	212.4
[M]-	516.22165	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.22838

223.0

[M+Na]+

539.21032

226.3

[M-H]-

515.21382

219.4

[M+NH4]+

534.25492

225.0

[M+K]+

555.18426

219.2

[M+H-H2O]+

499.21836

207.4

[M+HCOO]-

561.21930

223.9

[M+CH3COO]-

575.23495

243.3

[M+Na-2H]-

537.19577

216.2

[M]+

516.22055

212.4

[M]-

516.22165

212.4

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

Gsm-10h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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