CID 137333870

Marinoloyl-coa c

Structural Information

Molecular Formula
C46H76N7O23P3S
SMILES
C[C@H](/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)C/C(=C/C(=O)OCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)/C)[C@H](C)O
InChI
InChI=1S/C46H76N7O23P3S/c1-27(20-31-38(59)37(58)30(22-71-31)13-11-12-28(2)29(3)54)21-34(56)70-18-10-8-6-7-9-14-35(57)80-19-17-48-33(55)15-16-49-44(62)41(61)46(4,5)24-73-79(68,69)76-78(66,67)72-23-32-40(75-77(63,64)65)39(60)45(74-32)53-26-52-36-42(47)50-25-51-43(36)53/h11-12,21,25-26,28-32,37-41,45,54,58-61H,6-10,13-20,22-24H2,1-5H3,(H,48,55)(H,49,62)(H,66,67)(H,68,69)(H2,47,50,51)(H2,63,64,65)/b12-11+,27-21+/t28-,29+,30+,31+,32-,37-,38+,39-,40-,41+,45-/m1/s1
InChIKey
GTZVPCXLFKVDJU-BPAGBPQKSA-N
Compound name
[8-[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]ethylsulfanyl]-8-oxooctyl] (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1219.3926 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1220.3999 324.6
[M+Na]+ 1242.3818 325.3
[M-H]- 1218.3853 328.2
[M+NH4]+ 1237.4264 325.0
[M+K]+ 1258.3558 319.7
[M+H-H2O]+ 1202.3899 308.3
[M+HCOO]- 1264.3908 324.6
[M+CH3COO]- 1278.4065 326.2
[M+Na-2H]- 1240.3673 337.2
[M]+ 1219.3921 326.3
[M]- 1219.3931 326.3
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.