CID 49766913

N-[(11s,26r)-3,6,9,15,21,24-hexaaza-7,22-bis((1r)-1-hydroxyethyl)-26-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,20,23-hexaoxo-19-({4-[4-(4-pentyloxyphenyl)phenyl]phenyl}carbonylamino)tricyclo[22.3.0.0<9,13>]heptacos-11-yl]acetamide

Structural Information

Molecular Formula
C59H74N8O13
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[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)CCC7=CC=C(C=C7)O)[C@@H](C)O)NC(=O)C
InChI
InChI=1S/C59H74N8O13/c1-5-6-7-29-80-46-25-21-41(22-26-46)39-15-13-38(14-16-39)40-17-19-42(20-18-40)53(73)62-47-9-8-28-60-56(76)49-30-43(61-36(4)70)32-66(49)58(78)51(34(2)68)65-55(75)48(27-12-37-10-23-44(71)24-11-37)63-57(77)50-31-45(72)33-67(50)59(79)52(35(3)69)64-54(47)74/h10-11,13-26,34-35,43,45,47-52,68-69,71-72H,5-9,12,27-33H2,1-4H3,(H,60,76)(H,61,70)(H,62,73)(H,63,77)(H,64,74)(H,65,75)/t34-,35-,43+,45-,47+,48+,49+,50+,51+,52+/m1/s1
InChIKey
OYSKETFYVXBULL-BCHOUVPESA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,24S,26S)-26-acetamido-11-hydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-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

1102.5375 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1103.5448 306.8
[M+Na]+ 1125.5267 313.1
[M-H]- 1101.5302 301.6
[M+NH4]+ 1120.5713 306.5
[M+K]+ 1141.5007 296.8
[M+H-H2O]+ 1085.5348 274.8
[M+HCOO]- 1147.5357 306.4
[M+CH3COO]- 1161.5514 308.3
[M+Na-2H]- 1123.5122 312.5
[M]+ 1102.5370 325.8
[M]- 1102.5380 325.8
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.