CID 474788

N-((25s,11r,20r,21r)-6-{(1s,2s)-2-[3-(acetylamino)-4-hydroxyphenyl]-1,2-dihydroxyethyl}-1,4,7,13,16,22-hexaaza-3-(2-carbamoyl-1-hydroxyethyl)-11,20,21,25-tetrahydroxy-15-(hydroxyethyl)-2,5,8,14,17,23-hexaoxotricyclo[22.3.0.0<9,13>]heptacos-18-yl)-10,12-dimethyltetradecanamide

Structural Information

Molecular Formula
C52H83N9O18
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@H](C)O)O)[C@@H]([C@H](C4=CC(=C(C=C4)O)NC(=O)C)O)O)[C@H](CC(=O)N)O)O)O)O
InChI
InChI=1S/C52H83N9O18/c1-6-25(2)19-26(3)13-11-9-7-8-10-12-14-39(70)55-32-22-37(68)48(75)59-50(77)43-35(66)17-18-60(43)52(79)41(36(67)23-38(53)69)57-49(76)42(45(72)44(71)29-15-16-34(65)31(20-29)54-28(5)63)58-47(74)33-21-30(64)24-61(33)51(78)40(27(4)62)56-46(32)73/h15-16,20,25-27,30,32-33,35-37,40-45,48,62,64-68,71-72,75H,6-14,17-19,21-24H2,1-5H3,(H2,53,69)(H,54,63)(H,55,70)(H,56,73)(H,57,76)(H,58,74)(H,59,77)/t25?,26?,27-,30+,32?,33-,35-,36-,37+,40-,41-,42-,43-,44-,45-,48+/m0/s1
InChIKey
XRNDGTRTKPYKPG-XQFPPATNSA-N
Compound name
N-[(3S,6S,9S,11R,15S,20R,21R,24S,25S)-6-[(1S,2S)-2-(3-acetamido-4-hydroxyphenyl)-1,2-dihydroxyethyl]-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1121.5856 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1122.5929 318.8
[M+Na]+ 1144.5748 316.0
[M-H]- 1120.5783 313.2
[M+NH4]+ 1139.6194 315.2
[M+K]+ 1160.5488 305.9
[M+H-H2O]+ 1104.5829 287.9
[M+HCOO]- 1166.5838 314.6
[M+CH3COO]- 1180.5995 316.3
[M+Na-2H]- 1142.5603 327.9
[M]+ 1121.5851 323.3
[M]- 1121.5861 323.3
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.