CID 474783

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

Structural Information

Molecular Formula
C50H81N9O15
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)N)O)[C@H](CC(=O)N)O)O)O
InChI
InChI=1S/C50H81N9O15/c1-5-26(2)18-27(3)12-10-8-6-7-9-11-13-40(68)54-33-21-30(61)24-53-48(72)44-36(64)16-17-58(44)50(74)43(38(66)23-39(52)67)57-47(71)42(37(65)20-29-14-15-35(63)32(51)19-29)56-46(70)34-22-31(62)25-59(34)49(73)41(28(4)60)55-45(33)69/h14-15,19,26-28,30-31,33-34,36-38,41-44,60-66H,5-13,16-18,20-25,51H2,1-4H3,(H2,52,67)(H,53,72)(H,54,68)(H,55,69)(H,56,70)(H,57,71)/t26?,27?,28-,30+,31+,33?,34-,36-,37+,38-,41-,42-,43-,44-/m0/s1
InChIKey
ZHZNTPWGKLIXJS-BWIXXXRYSA-N
Compound name
N-[(3S,6S,9S,11R,15S,20R,24S,25S)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R)-2-(3-amino-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

1047.5852 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1048.5925 311.4
[M+Na]+ 1070.5744 310.2
[M-H]- 1046.5779 303.8
[M+NH4]+ 1065.6190 308.0
[M+K]+ 1086.5484 299.9
[M+H-H2O]+ 1030.5825 280.5
[M+HCOO]- 1092.5834 307.7
[M+CH3COO]- 1106.5991 309.6
[M+Na-2H]- 1068.5599 318.5
[M]+ 1047.5847 317.6
[M]- 1047.5857 317.6
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.