CID 364246

N-(2-scoa-tetradecanoyl)glycinamide

Structural Information

Molecular Formula
C37H66N9O18P3S
SMILES
CCCCCCCCCCCCC(C(=O)NCC(=O)N)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C37H66N9O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-25(34(51)42-19-26(38)47)68-18-17-40-27(48)15-16-41-35(52)31(50)37(2,3)21-61-67(58,59)64-66(56,57)60-20-24-30(63-65(53,54)55)29(49)36(62-24)46-23-45-28-32(39)43-22-44-33(28)46/h22-25,29-31,36,49-50H,4-21H2,1-3H3,(H2,38,47)(H,40,48)(H,41,52)(H,42,51)(H,56,57)(H,58,59)(H2,39,43,44)(H2,53,54,55)
InChIKey
NOJHTDUMXGCFPS-UHFFFAOYSA-N
Compound name
[[4-[[3-[2-[1-[(2-amino-2-oxoethyl)amino]-1-oxotetradecan-2-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1049.346 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1050.3533 303.3
[M+Na]+ 1072.3352 305.8
[M-H]- 1048.3387 303.4
[M+NH4]+ 1067.3798 303.7
[M+K]+ 1088.3092 301.0
[M+H-H2O]+ 1032.3433 285.2
[M+HCOO]- 1094.3442 303.7
[M+CH3COO]- 1108.3599 305.7
[M+Na-2H]- 1070.3207 312.9
[M]+ 1049.3455 307.9
[M]- 1049.3465 307.9
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.