CID 474777

N-[[(1s)-3-amino-1-hydroxy-3-oxo-propyl]-[(1r)-2-(3-formyl-4-hydroxy-phenyl)-1-hydroxy-ethyl]-trihydroxy-[(1s)-1-hydroxyethyl]-hexaoxo-[?]yl]-10,12-dimethyl-tetradecanamide

Structural Information

Molecular Formula
C51H80N8O16
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@H](CNC(=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](CC4=CC(=C(C=C4)O)C=O)O)[C@H](CC(=O)N)O)O)O
InChI
InChI=1S/C51H80N8O16/c1-5-27(2)18-28(3)12-10-8-6-7-9-11-13-41(69)54-34-21-32(62)24-53-49(73)45-37(65)16-17-58(45)51(75)44(39(67)23-40(52)68)57-48(72)43(38(66)20-30-14-15-36(64)31(19-30)26-60)56-47(71)35-22-33(63)25-59(35)50(74)42(29(4)61)55-46(34)70/h14-15,19,26-29,32-35,37-39,42-45,61-67H,5-13,16-18,20-25H2,1-4H3,(H2,52,68)(H,53,73)(H,54,69)(H,55,70)(H,56,71)(H,57,72)/t27?,28?,29-,32+,33+,34?,35-,37-,38+,39-,42-,43-,44-,45-/m0/s1
InChIKey
JPVDXPWMPZWHDO-OJROUQKHSA-N
Compound name
N-[(3S,6S,9S,11R,15S,20R,24S,25S)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R)-2-(3-formyl-4-hydroxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-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

1060.5692 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1061.5765 311.1
[M+Na]+ 1083.5584 310.1
[M-H]- 1059.5619 303.8
[M+NH4]+ 1078.6030 307.6
[M+K]+ 1099.5324 297.9
[M+H-H2O]+ 1043.5665 280.4
[M+HCOO]- 1105.5674 307.4
[M+CH3COO]- 1119.5831 309.4
[M+Na-2H]- 1081.5439 316.1
[M]+ 1060.5687 316.1
[M]- 1060.5697 316.1
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.