CID 54758575

Isoniazid-nadp

Structural Information

Molecular Formula
C27H33N8O18P3
SMILES
C1=CN(C=C(C1C(=O)C2=CC=NC=C2)C(=O)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)OP(=O)(O)O)O)O)O
InChI
InChI=1S/C27H33N8O18P3/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(52-54(41,42)43)20(38)16(51-27)9-49-56(46,47)53-55(44,45)48-8-15-19(37)21(39)26(50-15)34-6-3-13(14(7-34)24(29)40)18(36)12-1-4-30-5-2-12/h1-7,10-11,13,15-16,19-22,26-27,37-39H,8-9H2,(H2,29,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t13?,15-,16-,19-,20-,21-,22-,26-,27-/m1/s1
InChIKey
FPZCWRGJBUDVSB-HZLQZMKMSA-N
Compound name
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[3-carbamoyl-4-(pyridine-4-carbonyl)-4H-pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

850.11255 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.11983 251.4
[M+Na]+ 873.10177 256.2
[M-H]- 849.10527 248.5
[M+NH4]+ 868.14637 251.8
[M+K]+ 889.07571 253.9
[M+H-H2O]+ 833.10981 236.2
[M+HCOO]- 895.11075 253.1
[M+CH3COO]- 909.12640 256.4
[M+Na-2H]- 871.08722 245.5
[M]+ 850.11200 251.2
[M]- 850.11310 251.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.