CID 9543228

2,3-didehydro-pimeloyl-coa

Structural Information

Molecular Formula
C28H44N7O19P3S
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCC(=O)O)O
InChI
InChI=1S/C28H44N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h5,7,14-16,21-23,27,40-41H,3-4,6,8-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/b7-5+/t16-,21-,22-,23+,27-/m1/s1
InChIKey
JLSPXYVUFSDGNY-RGWPIYMPSA-N
Compound name
(E)-7-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxohept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

29
Patents

907.16254 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.16982 264.8
[M+Na]+ 930.15176 268.0
[M-H]- 906.15526 264.6
[M+NH4]+ 925.19636 265.3
[M+K]+ 946.12570 262.4
[M+H-H2O]+ 890.15980 248.3
[M+HCOO]- 952.16074 266.3
[M+CH3COO]- 966.17639 269.4
[M+Na-2H]- 928.13721 268.7
[M]+ 907.16199 265.9
[M]- 907.16309 265.9
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