CID 72551519

(3r,11z,14z,17z,20z,23z)-3-hydroxyhexacosapentaenoyl-coa(4-)

Structural Information

Molecular Formula
C47H76N7O18P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC[C@H](CC(=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)O
InChI
InChI=1S/C47H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,33-36,40-42,46,55,58-59H,4,7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/b6-5-,9-8-,12-11-,15-14-,18-17-/t35-,36-,40-,41-,42+,46-/m1/s1
InChIKey
YDSCSXCRXINHHW-FZEVWMMTSA-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,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosa-11,14,17,20,23-pentaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1151.4181 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1152.4254 318.7
[M+Na]+ 1174.4073 326.8
[M+NH4]+ 1169.4519 323.4
[M+K]+ 1190.3813 318.4
[M-H]- 1150.4108 318.5
[M+Na-2H]- 1172.3928 324.1
[M]+ 1151.4176 322.5
[M]- 1151.4186 322.5
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.