CID 456650

L-688,786 prodrug - 8f

Structural Information

Molecular Formula
C56H87N7O20
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C([C@@H](C4=CC=C(C=C4)OC(=O)CCCC(=O)O)O)O)C(CC(=O)C)O)O)O)O
InChI
InChI=1S/C56H87N7O20/c1-6-29(2)24-30(3)14-11-9-7-8-10-12-15-41(70)57-36-27-40(69)52(78)61-54(80)47-38(67)22-23-62(47)56(82)45(39(68)25-31(4)64)59-53(79)46(49(75)48(74)33-18-20-35(21-19-33)83-43(73)17-13-16-42(71)72)60-51(77)37-26-34(66)28-63(37)55(81)44(32(5)65)58-50(36)76/h18-21,29-30,32,34,36-40,44-49,52,65-69,74-75,78H,6-17,22-28H2,1-5H3,(H,57,70)(H,58,76)(H,59,79)(H,60,77)(H,61,80)(H,71,72)/t29?,30?,32?,34?,36?,37?,38?,39?,40?,44?,45?,46?,47?,48-,49?,52?/m1/s1
InChIKey
OALAHUPCDDVWBR-QLOVKAGFSA-N
Compound name
5-[4-[(1R)-2-[18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-3-(1-hydroxy-3-oxobutyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]phenoxy]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1177.6006 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1178.6079 321.2
[M+Na]+ 1200.5898 318.5
[M-H]- 1176.5933 316.9
[M+NH4]+ 1195.6344 317.7
[M+K]+ 1216.5638 305.2
[M+H-H2O]+ 1160.5979 290.3
[M+HCOO]- 1222.5988 317.3
[M+CH3COO]- 1236.6145 318.9
[M+Na-2H]- 1198.5753 327.4
[M]+ 1177.6001 325.2
[M]- 1177.6011 325.2
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.