PubChemLite - N^6,n^6-dibenzoyl-5'-deoxy-4'-fluoro-5'-iodo-2',3'-o-isopropylideneadenosine (C27H23FIN5O5)

Structural Information

Molecular Formula

SMILES

CC1(O[C@@H]2[C@H](O1)[C@](O[C@H]2N3C=NC4=C3N=CN=C4N(C(=O)C5=CC=CC=C5)C(=O)C6=CC=CC=C6)(CI)F)C

InChI

InChI=1S/C27H23FIN5O5/c1-26(2)37-19-20(38-26)27(28,13-29)39-25(19)33-15-32-18-21(33)30-14-31-22(18)34(23(35)16-9-5-3-6-10-16)24(36)17-11-7-4-8-12-17/h3-12,14-15,19-20,25H,13H2,1-2H3/t19-,20+,25-,27-/m1/s1

InChIKey

QPQCNECDHHGTMZ-WBTOARMFSA-N

Compound name

N-[9-[(3aS,4R,6R,6aR)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]purin-6-yl]-N-benzoylbenzamide

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]+	644.08008	216.1
[M+Na]+	666.06202	217.7
[M-H]-	642.06552	221.5
[M+NH4]+	661.10662	218.5
[M+K]+	682.03596	222.7
[M+H-H2O]+	626.07006	202.9
[M+HCOO]-	688.07100	224.4
[M+CH3COO]-	702.08665	220.5
[M+Na-2H]-	664.04747	203.5
[M]+	643.07225	219.0
[M]-	643.07335	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.08008

216.1

[M+Na]+

666.06202

217.7

[M-H]-

642.06552

221.5

[M+NH4]+

661.10662

218.5

[M+K]+

682.03596

222.7

[M+H-H2O]+

626.07006

202.9

[M+HCOO]-

688.07100

224.4

[M+CH3COO]-

702.08665

220.5

[M+Na-2H]-

664.04747

203.5

[M]+

643.07225

219.0

[M]-

643.07335

219.0

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

N^6,n^6-dibenzoyl-5'-deoxy-4'-fluoro-5'-iodo-2',3'-o-isopropylideneadenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe