CID 3013429

.alpha.-d-glucopyranoside, 6-[[4-[(aminoiminomethyl)amino]-1-oxobutyl]amino]-6-deoxy-.alpha.-d-glucopyranosyl 6-[[4-[(aminoiminomethyl)amino]-1-oxobutyl]amino]-6-deoxy-

Structural Information

Molecular Formula
C22H42N8O11
SMILES
C(CC(=O)NC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CNC(=O)CCCN=C(N)N)O)O)O)O)O)O)CN=C(N)N
InChI
InChI=1S/C22H42N8O11/c23-21(24)27-5-1-3-11(31)29-7-9-13(33)15(35)17(37)19(39-9)41-20-18(38)16(36)14(34)10(40-20)8-30-12(32)4-2-6-28-22(25)26/h9-10,13-20,33-38H,1-8H2,(H,29,31)(H,30,32)(H4,23,24,27)(H4,25,26,28)/t9-,10-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1
InChIKey
PWNKQGLQKLJOMD-RPDXMDMVSA-N
Compound name
4-(diaminomethylideneamino)-N-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-(diaminomethylideneamino)butanoylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

594.2973 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.30458 236.8
[M+Na]+ 617.28652 232.9
[M-H]- 593.29002 231.3
[M+NH4]+ 612.33112 236.4
[M+K]+ 633.26046 240.3
[M+H-H2O]+ 577.29456 224.4
[M+HCOO]- 639.29550 237.8
[M+CH3COO]- 653.31115 241.5
[M+Na-2H]- 615.27197 274.2
[M]+ 594.29675 251.3
[M]- 594.29785 251.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.