PubChemLite - L-cd4a 5'-o-[4-trifluoromethylphenyl methyl-l-alaninyl]phosphate (C22H24F3N6O5P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1C[C@@H](C=C1)N2C=NC3=C(N=CN=C32)N)OC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C22H24F3N6O5P/c1-13(21(32)34-2)30-37(33,36-17-7-4-15(5-8-17)22(23,24)25)35-10-14-3-6-16(9-14)31-12-29-18-19(26)27-11-28-20(18)31/h3-8,11-14,16H,9-10H2,1-2H3,(H,30,33)(H2,26,27,28)/t13-,14-,16+,37?/m0/s1

InChIKey

JGDWLMXGWYOPPM-IUKPCABFSA-N

Compound name

methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate

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]+	541.15708	217.1
[M+Na]+	563.13902	221.4
[M-H]-	539.14252	218.9
[M+NH4]+	558.18362	220.2
[M+K]+	579.11296	219.1
[M+H-H2O]+	523.14706	202.2
[M+HCOO]-	585.14800	234.7
[M+CH3COO]-	599.16365	249.1
[M+Na-2H]-	561.12447	215.2
[M]+	540.14925	218.0
[M]-	540.15035	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.15708

217.1

[M+Na]+

563.13902

221.4

[M-H]-

539.14252

218.9

[M+NH4]+

558.18362

220.2

[M+K]+

579.11296

219.1

[M+H-H2O]+

523.14706

202.2

[M+HCOO]-

585.14800

234.7

[M+CH3COO]-

599.16365

249.1

[M+Na-2H]-

561.12447

215.2

[M]+

540.14925

218.0

[M]-

540.15035

218.0

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

L-cd4a 5'-o-[4-trifluoromethylphenyl methyl-l-alaninyl]phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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