CID 493654

N-[(11s,19s,26r)-7,22-bis(hydroxyethyl)-26-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,20,23-hexaoxo-19-({4-[4-(4-pentyloxyphenyl)phenyl]phenyl}carbonylamino)-3,6,9,15,21,24-hexaazatricyclo[22.3.0.0<9,13>]heptacos-11-yl]octanamide

Structural Information

Molecular Formula
C65H86N8O13
SMILES
CCCCCCCC(=O)N[C@H]1CC2C(=O)NCCC[C@@H](C(=O)NC(C(=O)N3C[C@@H](CC3C(=O)NC(C(=O)NC(C(=O)N2C1)C(C)O)CCC4=CC=C(C=C4)O)O)C(C)O)NC(=O)C5=CC=C(C=C5)C6=CC=C(C=C6)C7=CC=C(C=C7)OCCCCC
InChI
InChI=1S/C65H86N8O13/c1-5-7-9-10-11-15-56(78)67-48-36-54-62(82)66-34-13-14-52(68-59(79)47-25-23-45(24-26-47)43-19-21-44(22-20-43)46-27-31-51(32-28-46)86-35-12-8-6-2)60(80)70-58(41(4)75)65(85)73-39-50(77)37-55(73)63(83)69-53(33-18-42-16-29-49(76)30-17-42)61(81)71-57(40(3)74)64(84)72(54)38-48/h16-17,19-32,40-41,48,50,52-55,57-58,74-77H,5-15,18,33-39H2,1-4H3,(H,66,82)(H,67,78)(H,68,79)(H,69,83)(H,70,80)(H,71,81)/t40?,41?,48-,50+,52-,53?,54?,55?,57?,58?/m0/s1
InChIKey
NRYGRLUGJHHCIN-ZWYHTJSNSA-N
Compound name
N-[(11R,18S,26S)-11-hydroxy-3,15-bis(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-26-(octanoylamino)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1186.6315 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1187.6388 321.3
[M+Na]+ 1209.6207 327.7
[M-H]- 1185.6242 316.2
[M+NH4]+ 1204.6653 320.9
[M+K]+ 1225.5947 310.6
[M+H-H2O]+ 1169.6288 289.0
[M+HCOO]- 1231.6297 320.5
[M+CH3COO]- 1245.6454 322.1
[M+Na-2H]- 1207.6062 327.7
[M]+ 1186.6310 340.2
[M]- 1186.6320 340.2
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.