CID 87925199

Phellonoyl-coa

Structural Information

Molecular Formula
C43H78N7O18P3S
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)CCCCCCCCCCCCCCCCCCCCCO)O
InChI
InChI=1S/C43H78N7O18P3S/c1-43(2,29-65-71(62,63)68-70(60,61)64-28-32-37(67-69(57,58)59)36(54)42(66-32)50-31-49-35-39(44)47-30-48-40(35)50)38(55)41(56)46-24-23-33(52)45-25-27-72-34(53)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-26-51/h30-32,36-38,42,51,54-55H,3-29H2,1-2H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t32-,36-,37-,38+,42-/m1/s1
InChIKey
GREYPJUHRBULIJ-GNSUAQHMSA-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] 22-hydroxydocosanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

1105.4337 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1106.4410 318.4
[M+Na]+ 1128.4229 322.5
[M-H]- 1104.4264 317.3
[M+NH4]+ 1123.4675 318.5
[M+K]+ 1144.3969 314.7
[M+H-H2O]+ 1088.4310 300.7
[M+HCOO]- 1150.4319 318.4
[M+CH3COO]- 1164.4476 320.2
[M+Na-2H]- 1126.4084 322.3
[M]+ 1105.4332 318.6
[M]- 1105.4342 318.6
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