CID 3039147

Streptosulmycin sulfate

Structural Information

Molecular Formula
C21H41N7O15S
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)(C(O)S(=O)(=O)O)O
InChI
InChI=1S/C21H41N7O15S/c1-4-21(36,18(35)44(37,38)39)15(43-16-8(26-2)12(33)9(30)5(3-29)41-16)17(40-4)42-14-7(28-20(24)25)10(31)6(27-19(22)23)11(32)13(14)34/h4-18,26,29-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H,37,38,39)
InChIKey
RMWLSYRWMSOYTI-UHFFFAOYSA-N
Compound name
[5-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]-hydroxymethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.23816 Da
Monoisotopic Mass

-10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.24544 242.4
[M+Na]+ 686.22738 241.7
[M-H]- 662.23088 239.8
[M+NH4]+ 681.27198 243.5
[M+K]+ 702.20132 249.6
[M+H-H2O]+ 646.23542 232.1
[M+HCOO]- 708.23636 244.7
[M+CH3COO]- 722.25201 248.2
[M+Na-2H]- 684.21283 275.8
[M]+ 663.23761 255.1
[M]- 663.23871 255.1
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.