CID 90657192

3-oxo-24-ethyl-cholest-4,24-dien-26-oyl-coa

Structural Information

Molecular Formula
C50H78N7O18P3S
SMILES
CC/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)/CC[C@@H](C)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C
InChI
InChI=1S/C50H78N7O18P3S/c1-8-30(10-9-28(2)34-13-14-35-33-12-11-31-23-32(58)15-18-49(31,6)36(33)16-19-50(34,35)7)29(3)47(63)79-22-21-52-38(59)17-20-53-45(62)42(61)48(4,5)25-72-78(69,70)75-77(67,68)71-24-37-41(74-76(64,65)66)40(60)46(73-37)57-27-56-39-43(51)54-26-55-44(39)57/h23,26-28,33-37,40-42,46,60-61H,8-22,24-25H2,1-7H3,(H,52,59)(H,53,62)(H,67,68)(H,69,70)(H2,51,54,55)(H2,64,65,66)/b30-29+/t28-,33+,34-,35+,36+,37-,40-,41-,42+,46-,49+,50-/m1/s1
InChIKey
ARNXOEVEQJXSEK-VVAMWYHRSA-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,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylhept-2-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1189.4337 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1190.4410 317.8
[M+Na]+ 1212.4229 323.0
[M-H]- 1188.4264 320.7
[M+NH4]+ 1207.4675 319.8
[M+K]+ 1228.3969 317.1
[M+H-H2O]+ 1172.4310 300.3
[M+HCOO]- 1234.4319 319.6
[M+CH3COO]- 1248.4476 321.2
[M+Na-2H]- 1210.4084 325.1
[M]+ 1189.4332 327.0
[M]- 1189.4342 327.0
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.