CID 514197

Paromr1

Structural Information

Molecular Formula
C29H57N9O15
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)CO)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[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/C29H57N9O15/c30-8(2-1-3-37-29(35)36)25(47)38-5-11-17(42)19(44)14(33)26(48-11)52-23-13(7-40)50-28(21(23)46)53-24-16(41)9(31)4-10(32)22(24)51-27-15(34)20(45)18(43)12(6-39)49-27/h8-24,26-28,39-46H,1-7,30-34H2,(H,38,47)(H4,35,36,37)/t8-,9+,10-,11-,12+,13+,14+,15+,16-,17+,18+,19+,20+,21+,22+,23+,24+,26+,27+,28-/m0/s1
InChIKey
QIYJMXBYEBNMFU-VOIUMJMNSA-N
Compound name
(2S)-2-amino-N-[[(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

771.3974 Da
Monoisotopic Mass

-10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.40468 267.7
[M+Na]+ 794.38662 263.3
[M-H]- 770.39012 263.3
[M+NH4]+ 789.43122 267.5
[M+K]+ 810.36056 278.4
[M+H-H2O]+ 754.39466 258.4
[M+HCOO]- 816.39560 268.0
[M+CH3COO]- 830.41125 270.8
[M+Na-2H]- 792.37207 306.9
[M]+ 771.39685 276.4
[M]- 771.39795 276.4
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.