CID 71448926

Nervonoyl-coa

Structural Information

Molecular Formula
C45H80N7O17P3S
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=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/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,32-34,38-40,44,55-56H,4-10,13-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b12-11-/t34-,38-,39-,40+,44-/m1/s1
InChIKey
QHZAQVTVYPHLKK-YVBAAGQKSA-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] (Z)-tetracos-15-enethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

57
Patents

1115.4545 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1116.4618 320.0
[M+Na]+ 1138.4437 324.6
[M-H]- 1114.4472 319.1
[M+NH4]+ 1133.4883 320.3
[M+K]+ 1154.4177 315.8
[M+H-H2O]+ 1098.4518 302.1
[M+HCOO]- 1160.4527 320.2
[M+CH3COO]- 1174.4684 322.0
[M+Na-2H]- 1136.4292 324.1
[M]+ 1115.4540 321.7
[M]- 1115.4550 321.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe