PubChemLite - Bms-906024 (C26H26F6N4O3)

Structural Information

Molecular Formula

SMILES

CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)N)C3=CC=CC=C3

InChI

InChI=1S/C26H26F6N4O3/c1-36-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)34-22(24(36)39)35-23(38)17(12-14-26(30,31)32)16(21(33)37)11-13-25(27,28)29/h2-10,16-17,22H,11-14H2,1H3,(H2,33,37)(H,35,38)/t16-,17+,22+/m0/s1

InChIKey

AYOUDDAETNMCBW-GSHUGGBRSA-N

Compound name

(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide

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]+	557.19818	217.1
[M+Na]+	579.18012	220.8
[M-H]-	555.18362	215.2
[M+NH4]+	574.22472	219.0
[M+K]+	595.15406	221.3
[M+H-H2O]+	539.18816	203.2
[M+HCOO]-	601.18910	222.9
[M+CH3COO]-	615.20475	254.3
[M+Na-2H]-	577.16557	214.5
[M]+	556.19035	207.7
[M]-	556.19145	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.19818

217.1

[M+Na]+

579.18012

220.8

[M-H]-

555.18362

215.2

[M+NH4]+

574.22472

219.0

[M+K]+

595.15406

221.3

[M+H-H2O]+

539.18816

203.2

[M+HCOO]-

601.18910

222.9

[M+CH3COO]-

615.20475

254.3

[M+Na-2H]-

577.16557

214.5

[M]+

556.19035

207.7

[M]-

556.19145

207.7

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

Bms-906024

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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