PubChemLite - 2'ac-5'phco-spirot (C21H21N3O10S)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2[C@@H](C3([C@H](O2)COC(=O)C4=CC=CC=C4)C(=CS(=O)(=O)O3)N)OC(=O)C

InChI

InChI=1S/C21H21N3O10S/c1-11-8-24(20(28)23-17(11)26)18-16(32-12(2)25)21(14(22)10-35(29,30)34-21)15(33-18)9-31-19(27)13-6-4-3-5-7-13/h3-8,10,15-16,18H,9,22H2,1-2H3,(H,23,26,28)/t15-,16+,18-,21?/m1/s1

InChIKey

UXCYJHAMTCUJIT-VVTKKKPISA-N

Compound name

[(6R,8R,9R)-9-acetyloxy-4-amino-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-6-yl]methyl benzoate

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]+	508.10204	206.9
[M+Na]+	530.08398	215.7
[M-H]-	506.08748	217.6
[M+NH4]+	525.12858	214.9
[M+K]+	546.05792	216.0
[M+H-H2O]+	490.09202	201.9
[M+HCOO]-	552.09296	219.3
[M+CH3COO]-	566.10861	235.7
[M+Na-2H]-	528.06943	206.3
[M]+	507.09421	215.4
[M]-	507.09531	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.10204

206.9

[M+Na]+

530.08398

215.7

[M-H]-

506.08748

217.6

[M+NH4]+

525.12858

214.9

[M+K]+

546.05792

216.0

[M+H-H2O]+

490.09202

201.9

[M+HCOO]-

552.09296

219.3

[M+CH3COO]-

566.10861

235.7

[M+Na-2H]-

528.06943

206.3

[M]+

507.09421

215.4

[M]-

507.09531

215.4

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

2'ac-5'phco-spirot

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe