CID 49766918

N-{(26s,11r)-1,4,7,13,16,22-hexaaza-3,15-bis((1r)-1-hydroxyethyl)-26-[(tert-butoxy)carbonylamino]-11-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxotricyclo[22.3.0.0<9,13>]heptacos-18-yl}{4-[4-(4-pentyloxyphenyl)phenyl]phenyl}carboxamide

Structural Information

Molecular Formula
C62H80N8O14
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)OC(C)(C)C
InChI
InChI=1S/C62H80N8O14/c1-7-8-9-31-83-47-27-23-42(24-28-47)40-17-15-39(16-18-40)41-19-21-43(22-20-41)54(75)65-48-11-10-30-63-57(78)50-32-44(64-61(82)84-62(4,5)6)34-69(50)59(80)52(36(2)71)68-56(77)49(29-14-38-12-25-45(73)26-13-38)66-58(79)51-33-46(74)35-70(51)60(81)53(37(3)72)67-55(48)76/h12-13,15-28,36-37,44,46,48-53,71-74H,7-11,14,29-35H2,1-6H3,(H,63,78)(H,64,82)(H,65,75)(H,66,79)(H,67,76)(H,68,77)/t36-,37-,44+,46-,48+,49+,50+,51+,52+,53+/m1/s1
InChIKey
GBQZURXJMIJVEJ-FVDJUSNKSA-N
Compound name
tert-butyl N-[(3S,6S,9S,11R,15S,18S,24S,26S)-11-hydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-26-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1160.5793 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1161.5866 314.6
[M+Na]+ 1183.5685 321.2
[M-H]- 1159.5720 310.1
[M+NH4]+ 1178.6131 314.3
[M+K]+ 1199.5425 303.6
[M+H-H2O]+ 1143.5766 282.2
[M+HCOO]- 1205.5775 314.1
[M+CH3COO]- 1219.5932 315.8
[M+Na-2H]- 1181.5540 320.5
[M]+ 1160.5788 332.7
[M]- 1160.5798 332.7
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.