CID 474782

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

Structural Information

Molecular Formula
C50H81N9O17
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)N)O)O)[C@H](CC(=O)N)O)O)O)O
InChI
InChI=1S/C50H81N9O17/c1-5-24(2)18-25(3)12-10-8-6-7-9-11-13-37(67)53-30-21-35(65)46(72)57-48(74)41-33(63)16-17-58(41)50(76)39(34(64)22-36(52)66)55-47(73)40(43(69)42(68)27-14-15-32(62)29(51)19-27)56-45(71)31-20-28(61)23-59(31)49(75)38(26(4)60)54-44(30)70/h14-15,19,24-26,28,30-31,33-35,38-43,46,60-65,68-69,72H,5-13,16-18,20-23,51H2,1-4H3,(H2,52,66)(H,53,67)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t24?,25?,26-,28+,30?,31-,33-,34-,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1
InChIKey
SHBCEJNLBCGEPX-KNABUWEYSA-N
Compound name
N-[(3S,6S,9S,11R,15S,20R,21R,24S,25S)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-2-(3-amino-4-hydroxyphenyl)-1,2-dihydroxyethyl]-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

1079.5751 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1080.5824 312.8
[M+Na]+ 1102.5643 310.6
[M-H]- 1078.5678 306.2
[M+NH4]+ 1097.6089 309.2
[M+K]+ 1118.5383 301.2
[M+H-H2O]+ 1062.5724 282.2
[M+HCOO]- 1124.5733 308.8
[M+CH3COO]- 1138.5890 310.6
[M+Na-2H]- 1100.5498 321.2
[M]+ 1079.5746 317.2
[M]- 1079.5756 317.2
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.