CID 6483195

Pmea-k(gn)2

Structural Information

Molecular Formula
C42H72N11O18P
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1OCCCCC(=O)NCCCC[C@@H](C(=O)NCCNP(=O)(COCCN2C=NC3=C(N=CN=C32)N)O)NC(=O)CCCCOC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)CO)O)O
InChI
InChI=1S/C42H72N11O18P/c1-24(56)50-31-36(62)34(60)27(19-54)70-41(31)68-16-7-4-10-29(58)44-12-6-3-9-26(52-30(59)11-5-8-17-69-42-32(51-25(2)57)37(63)35(61)28(20-55)71-42)40(64)45-13-14-49-72(65,66)23-67-18-15-53-22-48-33-38(43)46-21-47-39(33)53/h21-22,26-28,31-32,34-37,41-42,54-55,60-63H,3-20,23H2,1-2H3,(H,44,58)(H,45,64)(H,50,56)(H,51,57)(H,52,59)(H2,43,46,47)(H2,49,65,66)/t26-,27+,28+,31+,32+,34-,35-,36+,37+,41?,42?/m0/s1
InChIKey
YABTZDUEUKBWDI-VHFOWEOXSA-N
Compound name
2-(6-aminopurin-9-yl)ethoxymethyl-N-[2-[[(2S)-2,6-bis[5-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethyl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1049.4795 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1050.4868 314.3
[M+Na]+ 1072.4687 309.4
[M-H]- 1048.4722 309.5
[M+NH4]+ 1067.5133 311.9
[M+K]+ 1088.4427 310.0
[M+H-H2O]+ 1032.4768 297.1
[M+HCOO]- 1094.4777 311.5
[M+CH3COO]- 1108.4934 313.3
[M+Na-2H]- 1070.4542 336.2
[M]+ 1049.4790 319.5
[M]- 1049.4800 319.5
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.