PubChemLite - Biib-028 (C19H21ClN5O5P)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C(=C1OC)C)CN2C=C(C3=C2N=C(N=C3Cl)N)C#CCCOP(=O)(O)O

InChI

InChI=1S/C19H21ClN5O5P/c1-11-8-22-14(12(2)16(11)29-3)10-25-9-13(6-4-5-7-30-31(26,27)28)15-17(20)23-19(21)24-18(15)25/h8-9H,5,7,10H2,1-3H3,(H2,21,23,24)(H2,26,27,28)

InChIKey

BMZGPNGECPQAGB-UHFFFAOYSA-N

Compound name

4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl dihydrogen phosphate

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]+	466.10418	202.7
[M+Na]+	488.08612	213.3
[M-H]-	464.08962	199.5
[M+NH4]+	483.13072	206.9
[M+K]+	504.06006	207.0
[M+H-H2O]+	448.09416	185.1
[M+HCOO]-	510.09510	212.7
[M+CH3COO]-	524.11075	234.3
[M+Na-2H]-	486.07157	199.4
[M]+	465.09635	203.6
[M]-	465.09745	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.10418

202.7

[M+Na]+

488.08612

213.3

[M-H]-

464.08962

199.5

[M+NH4]+

483.13072

206.9

[M+K]+

504.06006

207.0

[M+H-H2O]+

448.09416

185.1

[M+HCOO]-

510.09510

212.7

[M+CH3COO]-

524.11075

234.3

[M+Na-2H]-

486.07157

199.4

[M]+

465.09635

203.6

[M]-

465.09745

203.6

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

Biib-028

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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