CID 72193728

Dodecanedioyl-coa(5-)

Structural Information

Molecular Formula
C33H56N7O19P3S
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)CCCCCCCCCCC(=O)O)O
InChI
InChI=1S/C33H56N7O19P3S/c1-33(2,28(46)31(47)36-14-13-22(41)35-15-16-63-24(44)12-10-8-6-4-3-5-7-9-11-23(42)43)18-56-62(53,54)59-61(51,52)55-17-21-27(58-60(48,49)50)26(45)32(57-21)40-20-39-25-29(34)37-19-38-30(25)40/h19-21,26-28,32,45-46H,3-18H2,1-2H3,(H,35,41)(H,36,47)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/t21-,26-,27-,28+,32-/m1/s1
InChIKey
AWMCEAXIMVYOKU-HTKIKNFPSA-N
Compound name
12-[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]-12-oxododecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

186
Patents

979.2565 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 980.26378 283.5
[M+Na]+ 1002.2457 286.9
[M-H]- 978.24922 283.3
[M+NH4]+ 997.29032 283.9
[M+K]+ 1018.2197 280.5
[M+H-H2O]+ 962.25376 266.6
[M+HCOO]- 1024.2547 284.5
[M+CH3COO]- 1038.2704 287.1
[M+Na-2H]- 1000.2312 287.9
[M]+ 979.25595 284.6
[M]- 979.25705 284.6
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