CID 6440176

Krn 5500

Structural Information

Molecular Formula
C28H43N7O7
SMILES
CCCCCCCCC/C=C/C=C/C(=O)NCC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1[C@H](CO)O)NC2=NC=NC3=C2NC=N3)O)O
InChI
InChI=1S/C28H43N7O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(38)29-14-20(39)34-21-23(40)24(41)28(42-25(21)18(37)15-36)35-27-22-26(31-16-30-22)32-17-33-27/h10-13,16-18,21,23-25,28,36-37,40-41H,2-9,14-15H2,1H3,(H,29,38)(H,34,39)(H2,30,31,32,33,35)/b11-10+,13-12+/t18-,21+,23+,24+,25-,28-/m0/s1
InChIKey
LQIPDFIUPOYMPR-BKYURJJWSA-N
Compound name
(2E,4E)-N-[2-[[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]tetradeca-2,4-dienamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

26
References

863
Patents

589.3224 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.32968 238.8
[M+Na]+ 612.31162 236.6
[M-H]- 588.31512 234.5
[M+NH4]+ 607.35622 233.5
[M+K]+ 628.28556 232.0
[M+H-H2O]+ 572.31966 227.9
[M+HCOO]- 634.32060 244.6
[M+CH3COO]- 648.33625 257.8
[M+Na-2H]- 610.29707 234.4
[M]+ 589.32185 238.0
[M]- 589.32295 238.0
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

No patent data available for this compound.