CID 477098

Ly-302146

Structural Information

Molecular Formula
C57H67N7O18
SMILES
CCCOC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)NC4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC=C(C=C7)O)O)O)[C@@H](C)O)O)O)O)O
InChI
InChI=1S/C57H67N7O18/c1-4-23-82-38-21-9-31(10-22-38)6-5-30-7-11-32(12-8-30)33-13-15-35(16-14-33)50(74)58-39-25-41(69)53(77)62-55(79)46-48(72)42(70)27-64(46)57(81)44(29(3)66)60-54(78)45(49(73)47(71)34-17-19-36(67)20-18-34)61-52(76)40-24-37(68)26-63(40)56(80)43(28(2)65)59-51(39)75/h7-22,28-29,37,39-49,53,65-73,77H,4,23-27H2,1-3H3,(H,58,74)(H,59,75)(H,60,78)(H,61,76)(H,62,79)/t28-,29-,37-,39?,40+,41-,42+,43+,44+,45+,46+,47+,48+,49+,53-/m1/s1
InChIKey
CAGOPGGBDVDAIT-FUKWMRCRSA-N
Compound name
N-[(3S,6S,9S,11R,15S,20R,21R,24S,25R,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25,26-pentahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1137.4542 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1138.4615 310.9
[M+Na]+ 1160.4434 314.6
[M-H]- 1136.4469 301.3
[M+NH4]+ 1155.4880 308.5
[M+K]+ 1176.4174 300.3
[M+H-H2O]+ 1120.4515 281.9
[M+HCOO]- 1182.4524 308.4
[M+CH3COO]- 1196.4681 310.0
[M+Na-2H]- 1158.4289 313.7
[M]+ 1137.4537 321.6
[M]- 1137.4547 321.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.