CID 3034609

53430-55-0

Structural Information

Molecular Formula
C16H20N4O6S
SMILES
CC1=CC2=C(C=C1)N(C(=C2N=NC(=S)N)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C16H20N4O6S/c1-6-2-3-8-7(4-6)10(18-19-16(17)27)14(25)20(8)15-13(24)12(23)11(22)9(5-21)26-15/h2-4,9,11-13,15,21-25H,5H2,1H3,(H2,17,27)/t9-,11-,12+,13-,15-/m1/s1
InChIKey
WRBUVZAJNSQBCI-VWKSAYTASA-N
Compound name
[2-hydroxy-5-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]iminothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.11035 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.11763 189.0
[M+Na]+ 419.09957 196.0
[M-H]- 395.10307 192.5
[M+NH4]+ 414.14417 198.3
[M+K]+ 435.07351 192.5
[M+H-H2O]+ 379.10761 182.3
[M+HCOO]- 441.10855 201.0
[M+CH3COO]- 455.12420 223.9
[M+Na-2H]- 417.08502 187.5
[M]+ 396.10980 190.3
[M]- 396.11090 190.3
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.