CID 512872

[(1r,2r,3s,4s,5r,6s)-4-[[(2s)-5-amino-3,4-dihydro-2h-pyrrole-2-carbonyl]amino]-2-[(2s,3s,4r,5s,6r)-5-[(2r,3r,4r,5s,6r)-3-[[(2s)-2-amino-5-guanidino-pentanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,5,6-trihydroxy-cyclohexyl] carbamate

Structural Information

Molecular Formula
C30H53N9O17
SMILES
C1CC(=N[C@@H]1C(=O)N[C@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)[C@H](CCCN=C(N)N)N)O)O)OC(=O)N)O)O)N
InChI
InChI=1S/C30H53N9O17/c31-8(2-1-5-36-29(33)34)25(49)39-14-17(44)15(42)10(6-40)52-27(14)54-22-11(7-41)53-28(21(48)20(22)47)55-23-18(45)13(16(43)19(46)24(23)56-30(35)51)38-26(50)9-3-4-12(32)37-9/h8-11,13-24,27-28,40-48H,1-7,31H2,(H2,32,37)(H2,35,51)(H,38,50)(H,39,49)(H4,33,34,36)/t8-,9-,10+,11+,13-,14+,15+,16+,17+,18-,19-,20+,21-,22+,23+,24+,27+,28-/m0/s1
InChIKey
PCABPYAXRZVJKF-DTUAAXDISA-N
Compound name
[(1R,2R,3S,4S,5R,6S)-2-[(2S,3S,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[[(2S)-5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]-3,5,6-trihydroxycyclohexyl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

811.35596 Da
Monoisotopic Mass

-10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.36324 270.3
[M+Na]+ 834.34518 265.0
[M-H]- 810.34868 266.6
[M+NH4]+ 829.38978 269.3
[M+K]+ 850.31912 275.8
[M+H-H2O]+ 794.35322 256.9
[M+HCOO]- 856.35416 269.8
[M+CH3COO]- 870.36981 272.6
[M+Na-2H]- 832.33063 304.9
[M]+ 811.35541 277.7
[M]- 811.35651 277.7
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.