CID 3009709

Chembl412847

Structural Information

Molecular Formula
C57H92N8O17
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[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)O)[C@@H](CC(=O)NCCCCCC(=O)OC)O)O)O
InChI
InChI=1S/C57H92N8O17/c1-6-33(2)26-34(3)16-12-9-7-8-10-13-17-45(73)60-40-28-38(68)31-59-55(79)51-42(70)23-25-64(51)57(81)50(44(72)30-46(74)58-24-15-11-14-18-47(75)82-5)63-54(78)49(43(71)27-36-19-21-37(67)22-20-36)62-53(77)41-29-39(69)32-65(41)56(80)48(35(4)66)61-52(40)76/h19-22,33-35,38-44,48-51,66-72H,6-18,23-32H2,1-5H3,(H,58,74)(H,59,79)(H,60,73)(H,61,76)(H,62,77)(H,63,78)/t33?,34?,35-,38-,39-,40+,41+,42+,43-,44-,48+,49+,50+,51+/m1/s1
InChIKey
IATDXVTUWMVOAY-BFMPHEQCSA-N
Compound name
methyl 6-[[(3R)-3-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanoyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1160.6581 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1161.6654 326.6
[M+Na]+ 1183.6473 324.8
[M-H]- 1159.6508 320.0
[M+NH4]+ 1178.6919 322.9
[M+K]+ 1199.6213 311.8
[M+H-H2O]+ 1143.6554 294.9
[M+HCOO]- 1205.6563 322.3
[M+CH3COO]- 1219.6720 323.9
[M+Na-2H]- 1181.6328 332.6
[M]+ 1160.6576 331.4
[M]- 1160.6586 331.4
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.