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

literature stripe

Patent stripe

patents stripe