CID 86289544

(e)-2-methylpentadec-2-enoyl-coa

Structural Information

Molecular Formula
C37H64N7O17P3S
SMILES
CCCCCCCCCCCC/C=C(\C)/C(=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/C37H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)36(49)65-20-19-39-27(45)17-18-40-34(48)31(47)37(3,4)22-58-64(55,56)61-63(53,54)57-21-26-30(60-62(50,51)52)29(46)35(59-26)44-24-43-28-32(38)41-23-42-33(28)44/h16,23-24,26,29-31,35,46-47H,5-15,17-22H2,1-4H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b25-16+/t26-,29-,30-,31+,35-/m1/s1
InChIKey
WNGGEBDAVYDQDR-CKZWSVNZSA-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] (E)-2-methylpentadec-2-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1003.3292 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1004.3365 291.8
[M+Na]+ 1026.3184 296.3
[M-H]- 1002.3219 291.7
[M+NH4]+ 1021.3630 292.6
[M+K]+ 1042.2924 288.5
[M+H-H2O]+ 986.32646 274.5
[M+HCOO]- 1048.3274 293.0
[M+CH3COO]- 1062.3431 295.5
[M+Na-2H]- 1024.3039 296.5
[M]+ 1003.3287 295.6
[M]- 1003.3297 295.6
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.