CID 71581190

(13z,16z,19z,22z,25z)-3-oxooctacosapentaenoyl-coa(4-)

Structural Information

Molecular Formula
C49H78N7O18P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
InChI
InChI=1S/C49H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,35-36,38,42-44,48,60-61H,4,7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/b6-5-,9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1
InChIKey
KBXFXYVDMGJPST-BNZYNTMKSA-N
Compound name
S-[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]ethyl] (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosa-13,16,19,22,25-pentaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1177.4337 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1178.4410 321.5
[M+Na]+ 1200.4229 325.0
[M-H]- 1176.4264 321.9
[M+NH4]+ 1195.4675 321.8
[M+K]+ 1216.3969 315.8
[M+H-H2O]+ 1160.4310 303.0
[M+HCOO]- 1222.4319 321.6
[M+CH3COO]- 1236.4476 323.3
[M+Na-2H]- 1198.4084 327.1
[M]+ 1177.4332 323.6
[M]- 1177.4342 323.6
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

No patent data available for this compound.