CID 474770

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

Structural Information

Molecular Formula
C50H79N9O17
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)[O-])O)[C@H](CC(=O)N)O)O)O
InChI
InChI=1S/C50H79N9O17/c1-5-26(2)18-27(3)12-10-8-6-7-9-11-13-40(68)53-32-21-30(61)24-52-48(72)44-36(64)16-17-57(44)50(74)43(38(66)23-39(51)67)56-47(71)42(37(65)20-29-14-15-35(63)33(19-29)59(75)76)55-46(70)34-22-31(62)25-58(34)49(73)41(28(4)60)54-45(32)69/h14-15,19,26-28,30-32,34,36-38,41-44,60-66H,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?,34-,36-,37+,38-,41-,42-,43-,44-/m0/s1
InChIKey
IEHNGEHNFVQWFQ-GFOWGQCRSA-N
Compound name
N-[(3S,6S,9S,11R,15S,20R,24S,25S)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-nitrophenyl)ethyl]-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

1077.5594 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1078.5667 305.6
[M+Na]+ 1100.5486 304.2
[M-H]- 1076.5521 300.7
[M+NH4]+ 1095.5932 303.7
[M+K]+ 1116.5226 294.1
[M+H-H2O]+ 1060.5567 276.9
[M+HCOO]- 1122.5576 303.5
[M+CH3COO]- 1136.5733 305.5
[M+Na-2H]- 1098.5341 321.5
[M]+ 1077.5589 323.4
[M]- 1077.5599 323.4
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.