CID 474780

N-(6-{(1r)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethyl}(25s,11r,20r)-1,4,7,13,16,22-hexaaza-3-(2-carbamoyl-1-hydroxyethyl)-11,20,25-trihydroxy-15-(hydroxyethyl)-2,5,8,14,17,23-hexaoxotricyclo[22.3.0.0<9,13>]heptacos-18-yl)-10,12-dimethyltetradecanamide

Structural Information

Molecular Formula
C52H84N8O16
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)CCO)O)[C@H](CC(=O)N)O)O)O
InChI
InChI=1S/C52H84N8O16/c1-5-28(2)20-29(3)12-10-8-6-7-9-11-13-42(70)55-35-23-33(63)26-54-50(74)46-38(66)16-18-59(46)52(76)45(40(68)25-41(53)69)58-49(73)44(39(67)22-31-14-15-37(65)32(21-31)17-19-61)57-48(72)36-24-34(64)27-60(36)51(75)43(30(4)62)56-47(35)71/h14-15,21,28-30,33-36,38-40,43-46,61-68H,5-13,16-20,22-27H2,1-4H3,(H2,53,69)(H,54,74)(H,55,70)(H,56,71)(H,57,72)(H,58,73)/t28?,29?,30-,33+,34+,35?,36-,38-,39+,40-,43-,44-,45-,46-/m0/s1
InChIKey
LSIMKAYAOQPVPD-NIIHCHRNSA-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-(2-hydroxyethyl)phenyl]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

1076.6006 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1077.6079 313.8
[M+Na]+ 1099.5898 312.8
[M-H]- 1075.5933 306.3
[M+NH4]+ 1094.6344 310.3
[M+K]+ 1115.5638 301.1
[M+H-H2O]+ 1059.5979 283.0
[M+HCOO]- 1121.5988 310.0
[M+CH3COO]- 1135.6145 311.9
[M+Na-2H]- 1097.5753 319.2
[M]+ 1076.6001 318.3
[M]- 1076.6011 318.3
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.