CID 176519403

(2s,3r,4r,5r)-5-[(1r,2s,3s,4r,5s,6r)-2-carbamimidamido-4-(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolane-3-carboxylic acid

Structural Information

Molecular Formula
C21H39N7O13
SMILES
C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)NC(=N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C(=O)O)O
InChI
InChI=1S/C21H39N7O13/c1-4-21(37,18(35)36)15(41-16-8(26-2)12(33)9(30)5(3-29)39-16)17(38-4)40-14-7(28-20(24)25)10(31)6(27-19(22)23)11(32)13(14)34/h4-17,26,29-34,37H,3H2,1-2H3,(H,35,36)(H4,22,23,27)(H4,24,25,28)/t4-,5-,6+,7-,8-,9-,10+,11-,12-,13+,14+,15-,16-,17-,21+/m0/s1
InChIKey
SQAMTVFSXLISIV-UQHZJGBMSA-N
Compound name
(2S,3R,4R,5R)-5-[(1R,2S,3S,4R,5S,6R)-2-carbamimidamido-4-(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.26056 Da
Monoisotopic Mass

-9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.267836 232.9
[M+Na]+ 620.249778 230.6
[M-H]- 596.253284 228.7
[M+NH4]+ 615.294383 233.2
[M+K]+ 636.223718 240.3
[M+H-H2O]+ 580.257820 221.8
[M+HCOO]- 642.258761 234.6
[M+CH3COO]- 656.274411 238.4
[M+Na-2H]- 618.235226 267.0
[M]+ 597.26001142 243.0
[M]- 597.26110858 243.0
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.