CID 474778

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

Structural Information

Molecular Formula
C50H80N8O16
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)O)O)[C@H](CC(=O)N)O)O)O
InChI
InChI=1S/C50H80N8O16/c1-5-26(2)18-27(3)12-10-8-6-7-9-11-13-40(68)53-32-21-30(60)24-52-48(72)44-35(63)16-17-57(44)50(74)43(38(66)23-39(51)67)56-47(71)42(37(65)20-29-14-15-34(62)36(64)19-29)55-46(70)33-22-31(61)25-58(33)49(73)41(28(4)59)54-45(32)69/h14-15,19,26-28,30-33,35,37-38,41-44,59-66H,5-13,16-18,20-25H2,1-4H3,(H2,51,67)(H,52,72)(H,53,68)(H,54,69)(H,55,70)(H,56,71)/t26?,27?,28-,30+,31+,32?,33-,35-,37+,38-,41-,42-,43-,44-/m0/s1
InChIKey
ZIUUKZWWRPCDLZ-QQROBNEVSA-N
Compound name
N-[(3S,6S,9S,11R,15S,20R,24S,25S)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R)-2-(3,4-dihydroxyphenyl)-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

1048.5692 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.5765 308.6
[M+Na]+ 1071.5584 307.5
[M-H]- 1047.5619 301.1
[M+NH4]+ 1066.6030 305.1
[M+K]+ 1087.5324 296.1
[M+H-H2O]+ 1031.5665 278.0
[M+HCOO]- 1093.5674 304.9
[M+CH3COO]- 1107.5831 306.9
[M+Na-2H]- 1069.5439 313.7
[M]+ 1048.5687 313.2
[M]- 1048.5697 313.2
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.