CID 71627270

(19z,22z,25z,28z,31z)-3-oxotetratriacontapentaenoyl-coa(4-)

Structural Information

Molecular Formula
C55H90N7O18P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=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/C55H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,41-42,44,48-50,54,66-67H,4,7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/b6-5-,9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1
InChIKey
GIBNFNNIFHXPAH-QHRZQZEYSA-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] (19Z,22Z,25Z,28Z,31Z)-3-oxotetratriaconta-19,22,25,28,31-pentaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1261.5276 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1262.5349 340.3
[M+Na]+ 1284.5168 343.8
[M-H]- 1260.5203 340.7
[M+NH4]+ 1279.5614 340.4
[M+K]+ 1300.4908 333.8
[M+H-H2O]+ 1244.5249 321.3
[M+HCOO]- 1306.5258 339.8
[M+CH3COO]- 1320.5415 341.1
[M+Na-2H]- 1282.5023 346.4
[M]+ 1261.5271 342.3
[M]- 1261.5281 342.3
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.