CID 514195

Neor2

Structural Information

Molecular Formula
C35H70N14O15
SMILES
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CNC(=O)[C@H](CCCN=C(N)N)N)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OC4[C@@H]([C@H]([C@@H]([C@@H](O4)CNC(=O)[C@H](CCCN=C(N)N)N)O)O)N)O)O)N
InChI
InChI=1S/C35H70N14O15/c36-11(3-1-5-46-34(42)43)29(57)48-8-15-21(52)23(54)18(40)31(59-15)62-26-14(39)7-13(38)20(51)28(26)64-33-25(56)27(17(10-50)61-33)63-32-19(41)24(55)22(53)16(60-32)9-49-30(58)12(37)4-2-6-47-35(44)45/h11-28,31-33,50-56H,1-10,36-41H2,(H,48,57)(H,49,58)(H4,42,43,46)(H4,44,45,47)/t11-,12-,13+,14-,15+,16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28+,31+,32?,33-/m0/s1
InChIKey
GSCOXTMXYNDAFF-GKLAWHDLSA-N
Compound name
(2S)-2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(3R,4R,5S,6S)-3-amino-6-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

926.5145 Da
Monoisotopic Mass

-11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.52178 284.1
[M+Na]+ 949.50372 276.2
[M-H]- 925.50722 282.2
[M+NH4]+ 944.54832 283.2
[M+K]+ 965.47766 294.7
[M+H-H2O]+ 909.51176 272.2
[M+HCOO]- 971.51270 282.8
[M+CH3COO]- 985.52835 284.8
[M+Na-2H]- 947.48917 331.1
[M]+ 926.51395 291.8
[M]- 926.51505 291.8
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

patents stripe