CID 6483196

Pmea-k2(gn)3

Structural Information

Molecular Formula
C61H105N14O26P
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1OCCCCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCNC(=O)CCCCOC2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)C(=O)NCCNP(=O)(COCCN3C=NC4=C(N=CN=C43)N)O)NC(=O)CCCCOC5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(=O)C)CO)O)O
InChI
InChI=1S/C61H105N14O26P/c1-34(79)70-45-52(88)49(85)39(28-76)99-59(45)96-24-11-6-16-42(82)63-19-9-4-14-37(57(91)65-21-22-69-102(93,94)33-95-27-23-75-32-68-48-55(62)66-31-67-56(48)75)74-58(92)38(73-44(84)18-8-13-26-98-61-47(72-36(3)81)54(90)51(87)41(30-78)101-61)15-5-10-20-64-43(83)17-7-12-25-97-60-46(71-35(2)80)53(89)50(86)40(29-77)100-60/h31-32,37-41,45-47,49-54,59-61,76-78,85-90H,4-30,33H2,1-3H3,(H,63,82)(H,64,83)(H,65,91)(H,70,79)(H,71,80)(H,72,81)(H,73,84)(H,74,92)(H2,62,66,67)(H2,69,93,94)/t37-,38-,39+,40+,41+,45+,46+,47+,49-,50-,51-,52+,53+,54+,59?,60?,61?/m0/s1
InChIKey
PPSNMBNDEHENII-LASAWOCOSA-N
Compound name
N-[2-[[(2S)-6-[5-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[[(2S)-2,6-bis[5-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]hexanoyl]amino]ethyl]-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1480.7062 Da
Monoisotopic Mass

-8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1481.7135 373.6
[M+Na]+ 1503.6954 363.2
[M-H]- 1479.6989 374.1
[M+NH4]+ 1498.7400 369.6
[M+K]+ 1519.6694 366.8
[M+H-H2O]+ 1463.7035 355.6
[M+HCOO]- 1525.7044 367.5
[M+CH3COO]- 1539.7201 367.4
[M+Na-2H]- 1501.6809 406.3
[M]+ 1480.7057 363.8
[M]- 1480.7067 363.8
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.