CID 102515315

3-oxo-24-ethyl-cholest-4-en-26-oyl-coa

Structural Information

Molecular Formula
C50H80N7O18P3S
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C50H80N7O18P3S/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/h23,26-30,33-37,40-42,46,60-61H,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)/t28-,29?,30-,33+,34-,35+,36+,37-,40-,41-,42+,46-,49+,50-/m1/s1
InChIKey
LDVSFTBZUODKCJ-CVTGAYNHSA-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] (3R,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-methylheptanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1191.4493 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1192.4566 319.9
[M+Na]+ 1214.4385 325.2
[M-H]- 1190.4420 322.7
[M+NH4]+ 1209.4831 321.9
[M+K]+ 1230.4125 319.2
[M+H-H2O]+ 1174.4466 302.4
[M+HCOO]- 1236.4475 321.6
[M+CH3COO]- 1250.4632 323.2
[M+Na-2H]- 1212.4240 327.2
[M]+ 1191.4488 329.2
[M]- 1191.4498 329.2
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.