CID 468659

2-thiophenecarboxylic acid, 2-streptomycinylidene hydrazide

Structural Information

Molecular Formula
C26H45N9O13S
SMILES
CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(CONNC(=O)C4=CC=CS4)O
InChI
InChI=1S/C26H45N9O13S/c1-8-26(43,7-44-35-34-21(42)10-4-3-5-49-10)20(48-22-13(31-2)17(40)14(37)9(6-36)46-22)23(45-8)47-19-12(33-25(29)30)15(38)11(32-24(27)28)16(39)18(19)41/h3-5,8-9,11-20,22-23,31,35-41,43H,6-7H2,1-2H3,(H,34,42)(H4,27,28,32)(H4,29,30,33)
InChIKey
LPOWCJQBHNYBHD-UHFFFAOYSA-N
Compound name
2-[3-(diaminomethylideneamino)-4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-5-methyl-4-[[2-(thiophene-2-carbonyl)hydrazinyl]oxymethyl]oxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

723.28577 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.29305 268.5
[M+Na]+ 746.27499 268.5
[M-H]- 722.27849 266.9
[M+NH4]+ 741.31959 270.4
[M+K]+ 762.24893 281.3
[M+H-H2O]+ 706.28303 256.3
[M+HCOO]- 768.28397 270.7
[M+CH3COO]- 782.29962 273.5
[M+Na-2H]- 744.26044 301.5
[M]+ 723.28522 287.3
[M]- 723.28632 287.3
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.