PubChemLite - (C29H47N7O17P3S)

Structural Information

Molecular Formula

SMILES

CC[CH]C(/C=C/C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1[C@@H]([C@@H]([C@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O

InChI

InChI=1S/C29H47N7O17P3S/c1-5-7-17(8-6-2)28(41)57-12-11-31-19(37)9-10-32-26(40)23(39)29(3,4)14-50-56(47,48)53-55(45,46)49-13-18-22(52-54(42,43)44)21(38)27(51-18)36-16-35-20-24(30)33-15-34-25(20)36/h5,7-8,15-18,21-23,27,38-39H,6,9-14H2,1-4H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b7-5+/t17?,18-,21-,22-,23?,27-/m0/s1

InChIKey

HHTBSDBEURXGDY-SBRPTYDJSA-N

Compound name

None

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]+	891.20348	265.5
[M+Na]+	913.18542	269.8
[M-H]-	889.18892	265.3
[M+NH4]+	908.23002	266.4
[M+K]+	929.15936	263.3
[M+H-H2O]+	873.19346	248.9
[M+HCOO]-	935.19440	267.4
[M+CH3COO]-	949.21005	270.5
[M+Na-2H]-	911.17087	269.5
[M]+	890.19565	269.4
[M]-	890.19675	269.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

891.20348

265.5

[M+Na]+

913.18542

269.8

[M-H]-

889.18892

265.3

[M+NH4]+

908.23002

266.4

[M+K]+

929.15936

263.3

[M+H-H2O]+

873.19346

248.9

[M+HCOO]-

935.19440

267.4

[M+CH3COO]-

949.21005

270.5

[M+Na-2H]-

911.17087

269.5

[M]+

890.19565

269.4

[M]-

890.19675

269.4

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe