CID 3000664

Nsc 374036

Structural Information

Molecular Formula
C21H31N7O12S2
SMILES
C1=CC(=NC(=C1)C(=O)NNC(=S)NC2C(C(C(C(O2)CO)O)O)O)C(=O)NNC(=S)NC3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C21H31N7O12S2/c29-4-8-10(31)12(33)14(35)18(39-8)23-20(41)27-25-16(37)6-2-1-3-7(22-6)17(38)26-28-21(42)24-19-15(36)13(34)11(32)9(5-30)40-19/h1-3,8-15,18-19,29-36H,4-5H2,(H,25,37)(H,26,38)(H2,23,27,41)(H2,24,28,42)
InChIKey
HTOVRHVAWJNFIH-UHFFFAOYSA-N
Compound name
1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[6-[[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]carbamoyl]pyridine-2-carbonyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.1472 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.15448 249.9
[M+Na]+ 660.13642 251.1
[M-H]- 636.13992 245.7
[M+NH4]+ 655.18102 251.4
[M+K]+ 676.11036 252.6
[M+H-H2O]+ 620.14446 238.4
[M+HCOO]- 682.14540 252.5
[M+CH3COO]- 696.16105 255.8
[M+Na-2H]- 658.12187 280.3
[M]+ 637.14665 273.4
[M]- 637.14775 273.4
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.