CID 49766934

N-[amino-hydroxy-[(1r)-1-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]-[(4-hydroxyphenyl)methyl]-hexaoxo-[?]yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

Structural Information

Molecular Formula
C62H74N8O12
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(NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)CCC7=CC=C(C=C7)O)CC8=CC=C(C=C8)O)N
InChI
InChI=1S/C62H74N8O12/c1-3-4-5-31-82-49-27-21-43(22-28-49)41-15-13-40(14-16-41)42-17-19-44(20-18-42)56(75)65-50-7-6-30-64-59(78)53-33-45(63)35-69(53)61(80)52(32-39-10-25-47(73)26-11-39)67-57(76)51(29-12-38-8-23-46(72)24-9-38)66-60(79)54-34-48(74)36-70(54)62(81)55(37(2)71)68-58(50)77/h8-11,13-28,37,45,48,50-55,71-74H,3-7,12,29-36,63H2,1-2H3,(H,64,78)(H,65,75)(H,66,79)(H,67,76)(H,68,77)/t37-,45+,48-,50+,51?,52+,53+,54+,55+/m1/s1
InChIKey
VLPGJBVGKSPUBL-VHXXUECWSA-N
Compound name
N-[(3S,9S,11R,15S,18S,24S,26S)-26-amino-11-hydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-3-[(4-hydroxyphenyl)methyl]-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

1122.5426 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1123.5499 301.8
[M+Na]+ 1145.5318 310.5
[M-H]- 1121.5353 296.5
[M+NH4]+ 1140.5764 302.4
[M+K]+ 1161.5058 294.2
[M+H-H2O]+ 1105.5399 270.3
[M+HCOO]- 1167.5408 302.4
[M+CH3COO]- 1181.5565 304.4
[M+Na-2H]- 1143.5173 307.8
[M]+ 1122.5421 323.1
[M]- 1122.5431 323.1
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.