CID 3075478

182410-79-3

Structural Information

Molecular Formula
C37H70N14O11
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)COC(=O)N)O)O)NC(=O)CC(CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCN)N)N)N)N)O
InChI
InChI=1S/C37H70N14O11/c38-9-1-5-19(39)13-25(53)44-10-2-6-20(40)14-26(54)45-11-3-7-21(41)15-27(55)46-12-4-8-22(42)16-28(56)48-31-33(58)32(57)24(18-61-36(43)60)62-35(31)51-37-49-29-23(52)17-47-34(59)30(29)50-37/h19-24,29-33,35,52,57-58H,1-18,38-42H2,(H2,43,60)(H,44,53)(H,45,54)(H,46,55)(H,47,59)(H,48,56)(H2,49,50,51)/t19-,20-,21-,22?,23+,24+,29+,30-,31+,32-,33-,35+/m0/s1
InChIKey
JFQUFGDPMVGHMW-OXNCOZALSA-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-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3,4-dihydroxyoxan-2-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

886.53485 Da
Monoisotopic Mass

-8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.54213 278.1
[M+Na]+ 909.52407 270.2
[M-H]- 885.52757 272.2
[M+NH4]+ 904.56867 275.7
[M+K]+ 925.49801 279.6
[M+H-H2O]+ 869.53211 258.3
[M+HCOO]- 931.53305 275.6
[M+CH3COO]- 945.54870 278.0
[M+Na-2H]- 907.50952 311.7
[M]+ 886.53430 293.4
[M]- 886.53540 293.4
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