PubChemLite - Bmy-21950 (C23H22F2N4O4)

Structural Information

Molecular Formula

SMILES

CN1C(=NN=N1)C(=C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)/C=C/[C@@H](C[C@@H](CC(=O)O)O)O

InChI

InChI=1S/C23H22F2N4O4/c1-29-23(26-27-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33)/b11-10+/t18-,19-/m0/s1

InChIKey

HPFIYXJJZZWEPC-MIMFYIINSA-N

Compound name

(3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic 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]+	457.16820	204.5
[M+Na]+	479.15014	208.3
[M-H]-	455.15364	202.8
[M+NH4]+	474.19474	206.3
[M+K]+	495.12408	201.7
[M+H-H2O]+	439.15818	192.1
[M+HCOO]-	501.15912	212.4
[M+CH3COO]-	515.17477	226.3
[M+Na-2H]-	477.13559	198.3
[M]+	456.16037	201.0
[M]-	456.16147	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.16820

204.5

[M+Na]+

479.15014

208.3

[M-H]-

455.15364

202.8

[M+NH4]+

474.19474

206.3

[M+K]+

495.12408

201.7

[M+H-H2O]+

439.15818

192.1

[M+HCOO]-

501.15912

212.4

[M+CH3COO]-

515.17477

226.3

[M+Na-2H]-

477.13559

198.3

[M]+

456.16037

201.0

[M]-

456.16147

201.0

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

Bmy-21950

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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