CID 49766942

N-[amino-hydroxy-bis[(1r)-1-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-4-(4-octoxyphenyl)benzamide

Structural Information

Molecular Formula
C54H74N8O12
SMILES
CCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)N[C@H]3CCCNC(=O)[C@@H]4C[C@@H](CN4C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]5C[C@H](CN5C(=O)[C@@H](NC3=O)[C@@H](C)O)O)CCC6=CC=C(C=C6)O)[C@@H](C)O)N
InChI
InChI=1S/C54H74N8O12/c1-4-5-6-7-8-9-27-74-41-23-19-36(20-24-41)35-15-17-37(18-16-35)48(67)57-42-11-10-26-56-51(70)44-28-38(55)30-61(44)53(72)46(32(2)63)60-50(69)43(25-14-34-12-21-39(65)22-13-34)58-52(71)45-29-40(66)31-62(45)54(73)47(33(3)64)59-49(42)68/h12-13,15-24,32-33,38,40,42-47,63-66H,4-11,14,25-31,55H2,1-3H3,(H,56,70)(H,57,67)(H,58,71)(H,59,68)(H,60,69)/t32-,33-,38+,40-,42+,43+,44+,45+,46+,47+/m1/s1
InChIKey
WCGKYIWBLWGESB-VJUNKAPCSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,24S,26S)-26-amino-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-octoxyphenyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1026.5426 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1027.5499 302.7
[M+Na]+ 1049.5318 307.7
[M-H]- 1025.5353 294.8
[M+NH4]+ 1044.5764 301.2
[M+K]+ 1065.5058 293.0
[M+H-H2O]+ 1009.5399 271.2
[M+HCOO]- 1071.5408 301.2
[M+CH3COO]- 1085.5565 303.4
[M+Na-2H]- 1047.5173 306.0
[M]+ 1026.5421 315.8
[M]- 1026.5431 315.8
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.