CID 72551523

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

Structural Information

Molecular Formula
C55H92N7O18P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC[C@H](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)O
InChI
InChI=1S/C55H92N7O18P3S/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/h5-6,8-9,11-12,14-15,17-18,41-44,48-50,54,63,66-67H,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-/t43-,44-,48-,49-,50+,54-/m1/s1
InChIKey
IGBKAKZHTGQNCW-QPNOSJOJSA-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] (3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriaconta-19,22,25,28,31-pentaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1263.5432 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1264.5505 343.1
[M+Na]+ 1286.5324 346.5
[M-H]- 1262.5359 343.3
[M+NH4]+ 1281.5770 343.1
[M+K]+ 1302.5064 337.0
[M+H-H2O]+ 1246.5405 324.0
[M+HCOO]- 1308.5414 342.4
[M+CH3COO]- 1322.5571 343.6
[M+Na-2H]- 1284.5179 349.2
[M]+ 1263.5427 344.6
[M]- 1263.5437 344.6
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.