CID 11966212

(3s)-citramalyl-coa

Structural Information

Molecular Formula
C26H42N7O20P3S
SMILES
C[C@](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)(C(=O)O)O
InChI
InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26+/m1/s1
InChIKey
XYGOWHUIVNMEIA-XBVYHAPZSA-N
Compound name
(2S)-4-[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]-2-hydroxy-2-methyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

27
Patents

897.14185 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 898.14913 259.5
[M+Na]+ 920.13107 263.0
[M-H]- 896.13457 259.9
[M+NH4]+ 915.17567 260.2
[M+K]+ 936.10501 257.4
[M+H-H2O]+ 880.13911 243.3
[M+HCOO]- 942.14005 261.3
[M+CH3COO]- 956.15570 264.4
[M+Na-2H]- 918.11652 264.0
[M]+ 897.14130 259.4
[M]- 897.14240 259.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe