CID 474775

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

Structural Information

Molecular Formula
C52H84N8O15
SMILES
CCC1=C(C=CC(=C1)C[C@H]([C@H]2C(=O)N[C@H](C(=O)N3CC[C@@H]([C@H]3C(=O)NC[C@@H](CC(C(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N2)O)[C@H](C)O)NC(=O)CCCCCCCCC(C)CC(C)CC)O)O)[C@H](CC(=O)N)O)O)O
InChI
InChI=1S/C52H84N8O15/c1-6-28(3)20-29(4)14-12-10-8-9-11-13-15-42(69)55-35-23-33(62)26-54-50(73)46-38(65)18-19-59(46)52(75)45(40(67)25-41(53)68)58-49(72)44(39(66)22-31-16-17-37(64)32(7-2)21-31)57-48(71)36-24-34(63)27-60(36)51(74)43(30(5)61)56-47(35)70/h16-17,21,28-30,33-36,38-40,43-46,61-67H,6-15,18-20,22-27H2,1-5H3,(H2,53,68)(H,54,73)(H,55,69)(H,56,70)(H,57,71)(H,58,72)/t28?,29?,30-,33+,34+,35?,36-,38-,39+,40-,43-,44-,45-,46-/m0/s1
InChIKey
UXTGMPVOSUHGCT-NIIHCHRNSA-N
Compound name
N-[(3S,6S,9S,11R,15S,20R,24S,25S)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R)-2-(3-ethyl-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

1060.6056 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1061.6129 314.2
[M+Na]+ 1083.5948 313.7
[M-H]- 1059.5983 306.9
[M+NH4]+ 1078.6394 310.9
[M+K]+ 1099.5688 301.3
[M+H-H2O]+ 1043.6029 283.4
[M+HCOO]- 1105.6038 310.7
[M+CH3COO]- 1119.6195 312.6
[M+Na-2H]- 1081.5803 319.6
[M]+ 1060.6051 320.5
[M]- 1060.6061 320.5
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.