CID 474769

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

Structural Information

Molecular Formula
C50H79N9O19
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-])O)O)[C@H](CC(=O)N)O)O)O)O
InChI
InChI=1S/C50H79N9O19/c1-5-24(2)18-25(3)12-10-8-6-7-9-11-13-37(67)52-29-21-35(65)46(72)56-48(74)41-33(63)16-17-57(41)50(76)39(34(64)22-36(51)66)54-47(73)40(43(69)42(68)27-14-15-32(62)30(19-27)59(77)78)55-45(71)31-20-28(61)23-58(31)49(75)38(26(4)60)53-44(29)70/h14-15,19,24-26,28-29,31,33-35,38-43,46,60-65,68-69,72H,5-13,16-18,20-23H2,1-4H3,(H2,51,66)(H,52,67)(H,53,70)(H,54,73)(H,55,71)(H,56,74)/t24?,25?,26-,28+,29?,31-,33-,34-,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1
InChIKey
DZJHKYNEIKEAII-XJIJLREDSA-N
Compound name
N-[(3S,6S,9S,11R,15S,20R,21R,24S,25S)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxy-3-nitrophenyl)ethyl]-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

1109.5492 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1110.5565 306.6
[M+Na]+ 1132.5384 304.4
[M-H]- 1108.5419 302.8
[M+NH4]+ 1127.5830 304.6
[M+K]+ 1148.5124 295.1
[M+H-H2O]+ 1092.5465 278.3
[M+HCOO]- 1154.5474 304.4
[M+CH3COO]- 1168.5631 306.2
[M+Na-2H]- 1130.5239 323.8
[M]+ 1109.5487 322.5
[M]- 1109.5497 322.5
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.