CID 474771

Methyl 5-[(2r)-2-[[(1s)-3-amino-1-hydroxy-3-oxo-propyl]-(10,12-dimethyltetradecanoylamino)-trihydroxy-[(1s)-1-hydroxyethyl]-hexaoxo-[?]yl]-2-hydroxy-ethyl]-2-hydroxy-benzoate

Structural Information

Molecular Formula
C52H82N8O17
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)C(=O)OC)O)[C@H](CC(=O)N)O)O)O
InChI
InChI=1S/C52H82N8O17/c1-6-27(2)19-28(3)13-11-9-7-8-10-12-14-41(69)55-34-22-31(62)25-54-49(73)45-37(65)17-18-59(45)51(75)44(39(67)24-40(53)68)58-48(72)43(38(66)21-30-15-16-36(64)33(20-30)52(76)77-5)57-47(71)35-23-32(63)26-60(35)50(74)42(29(4)61)56-46(34)70/h15-16,20,27-29,31-32,34-35,37-39,42-45,61-67H,6-14,17-19,21-26H2,1-5H3,(H2,53,68)(H,54,73)(H,55,69)(H,56,70)(H,57,71)(H,58,72)/t27?,28?,29-,31+,32+,34?,35-,37-,38+,39-,42-,43-,44-,45-/m0/s1
InChIKey
QTQNAGKDLXUWBT-VVRTVZBFSA-N
Compound name
methyl 5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-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-6-yl]-2-hydroxyethyl]-2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1090.5798 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1091.5871 314.8
[M+Na]+ 1113.5690 313.3
[M-H]- 1089.5725 308.5
[M+NH4]+ 1108.6136 311.4
[M+K]+ 1129.5430 300.9
[M+H-H2O]+ 1073.5771 284.0
[M+HCOO]- 1135.5780 311.1
[M+CH3COO]- 1149.5937 312.9
[M+Na-2H]- 1111.5545 320.8
[M]+ 1090.5793 320.2
[M]- 1090.5803 320.2
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.