CID 20055112

Schembl1267999

Structural Information

Molecular Formula
C55H106N20O14
SMILES
C1[C@H]([C@@H]2[C@@H](C(=O)N1)N=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)CC(CCCNC(=O)CC(CCCNC(=O)CC(CCCNC(=O)CC(CCCNC(=O)CC(CCCNC(=O)CC(CCCNCCCC(CC(=O)N)N)N)N)N)N)N)N)O
InChI
InChI=1S/C55H106N20O14/c56-31(22-40(63)78)8-1-15-65-16-2-9-32(57)23-41(79)66-17-3-10-33(58)24-42(80)67-18-4-11-34(59)25-43(81)68-19-5-12-35(60)26-44(82)69-20-6-13-36(61)27-45(83)70-21-7-14-37(62)28-46(84)72-49-50(85)51(89-54(64)87)39(30-76)88-53(49)75-55-73-47-38(77)29-71-52(86)48(47)74-55/h31-39,47-51,53,65,76-77,85H,1-30,56-62H2,(H2,63,78)(H2,64,87)(H,66,79)(H,67,80)(H,68,81)(H,69,82)(H,70,83)(H,71,86)(H,72,84)(H2,73,74,75)/t31?,32?,33?,34?,35?,36?,37?,38-,39-,47-,48+,49-,50+,51+,53-/m1/s1
InChIKey
WBFMRHGDLLTPOZ-CUNDFYQVSA-N
Compound name
[(2R,3R,4S,5R,6R)-6-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[3-amino-6-[[3-amino-6-[[3-amino-6-[[3-amino-6-[[3-amino-6-[[3-amino-6-[(4,6-diamino-6-oxohexyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

1270.8197 Da
Monoisotopic Mass

-10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1271.8270 306.8
[M+Na]+ 1293.8089 292.5
[M-H]- 1269.8124 304.5
[M+NH4]+ 1288.8535 301.9
[M+K]+ 1309.7829 304.7
[M+H-H2O]+ 1253.8170 283.8
[M+HCOO]- 1315.8179 300.5
[M+CH3COO]- 1329.8336 301.5
[M+Na-2H]- 1291.7944 350.3
[M]+ 1270.8192 305.7
[M]- 1270.8202 305.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe