CID 15955909

Tb-(d,l)r-neamine

Structural Information

Molecular Formula
C25H44N10O10
SMILES
CC1=CN(C(=O)NC1=O)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)N)N)N)O)O
InChI
InChI=1S/C25H44N10O10/c1-9-7-35(25(43)34-21(9)41)8-14(36)33-12(3-2-4-31-24(29)30)22(42)32-6-13-17(38)18(39)15(28)23(44-13)45-20-11(27)5-10(26)16(37)19(20)40/h7,10-13,15-20,23,37-40H,2-6,8,26-28H2,1H3,(H,32,42)(H,33,36)(H4,29,30,31)(H,34,41,43)/t10-,11+,12+,13-,15-,16+,17-,18-,19-,20-,23-/m1/s1
InChIKey
JOULSJGAEXSHBF-ALNZXQTHSA-N
Compound name
(2S)-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

644.32416 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.33144 241.7
[M+Na]+ 667.31338 239.8
[M-H]- 643.31688 235.0
[M+NH4]+ 662.35798 241.2
[M+K]+ 683.28732 242.2
[M+H-H2O]+ 627.32142 225.8
[M+HCOO]- 689.32236 242.5
[M+CH3COO]- 703.33801 246.0
[M+Na-2H]- 665.29883 274.7
[M]+ 644.32361 259.5
[M]- 644.32471 259.5
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.