PubChemLite - (s)-3-hydroxy-6z-dodecenoyl-coa (C33H56N7O18P3S)

Structural Information

Molecular Formula

SMILES

CCCCCC=CCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O

InChI

InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h8-9,19-22,26-28,32,41,44-45H,4-7,10-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)

InChIKey

XPCGRNRSXHPWGU-UHFFFAOYSA-N

Compound name

S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxydodec-6-enethioate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	964.26882	281.4
[M+Na]+	986.25076	285.2
[M-H]-	962.25426	281.2
[M+NH4]+	981.29536	282.0
[M+K]+	1002.2247	278.7
[M+H-H2O]+	946.25880	264.4
[M+HCOO]-	1008.2597	282.6
[M+CH3COO]-	1022.2754	285.3
[M+Na-2H]-	984.23621	285.8
[M]+	963.26099	283.6
[M]-	963.26209	283.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

964.26882

281.4

[M+Na]+

986.25076

285.2

[M-H]-

962.25426

281.2

[M+NH4]+

981.29536

282.0

[M+K]+

1002.2247

278.7

[M+H-H2O]+

946.25880

264.4

[M+HCOO]-

1008.2597

282.6

[M+CH3COO]-

1022.2754

285.3

[M+Na-2H]-

984.23621

285.8

[M]+

963.26099

283.6

[M]-

963.26209

283.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(s)-3-hydroxy-6z-dodecenoyl-coa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe