PubChemLite - Rti1160-2-1 (C25H28Cl2F3NO)

Structural Information

Molecular Formula

SMILES

CCCCN(CCCC)C[C@@H](C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O

InChI

InChI=1S/C25H28Cl2F3NO/c1-3-5-9-31(10-6-4-2)15-24(32)22-14-21-20(12-17(26)13-23(21)27)19-11-16(25(28,29)30)7-8-18(19)22/h7-8,11-14,24,32H,3-6,9-10,15H2,1-2H3/t24-/m0/s1

InChIKey

KOFUYPCMQKBHGG-DEOSSOPVSA-N

Compound name

(1R)-2-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethanol

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]+	486.15728	214.3
[M+Na]+	508.13922	223.3
[M-H]-	484.14272	214.6
[M+NH4]+	503.18382	225.9
[M+K]+	524.11316	214.2
[M+H-H2O]+	468.14726	205.0
[M+HCOO]-	530.14820	219.3
[M+CH3COO]-	544.16385	242.9
[M+Na-2H]-	506.12467	213.4
[M]+	485.14945	220.2
[M]-	485.15055	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.15728

214.3

[M+Na]+

508.13922

223.3

[M-H]-

484.14272

214.6

[M+NH4]+

503.18382

225.9

[M+K]+

524.11316

214.2

[M+H-H2O]+

468.14726

205.0

[M+HCOO]-

530.14820

219.3

[M+CH3COO]-

544.16385

242.9

[M+Na-2H]-

506.12467

213.4

[M]+

485.14945

220.2

[M]-

485.15055

220.2

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

Rti1160-2-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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