CID 49766938

N-[amino-(3-guanidinopropyl)-hydroxy-[(1r)-1-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

Structural Information

Molecular Formula
C59H77N11O11
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)CCCN=C(N)N)N
InChI
InChI=1S/C59H77N11O11/c1-3-4-5-30-81-45-25-21-40(22-26-45)38-15-13-37(14-16-38)39-17-19-41(20-18-39)52(74)65-46-8-6-28-63-55(77)49-31-42(60)33-69(49)57(79)48(9-7-29-64-59(61)62)67-53(75)47(27-12-36-10-23-43(72)24-11-36)66-56(78)50-32-44(73)34-70(50)58(80)51(35(2)71)68-54(46)76/h10-11,13-26,35,42,44,46-51,71-73H,3-9,12,27-34,60H2,1-2H3,(H,63,77)(H,65,74)(H,66,78)(H,67,75)(H,68,76)(H4,61,62,64)/t35-,42+,44-,46+,47?,48+,49+,50+,51+/m1/s1
InChIKey
ZZHBKLQRNABLRR-KDMNHYMGSA-N
Compound name
N-[(3S,9S,11R,15S,18S,24S,26S)-26-amino-3-[3-(diaminomethylideneamino)propyl]-11-hydroxy-15-[(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

1115.5804 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1116.5877 311.7
[M+Na]+ 1138.5696 317.2
[M-H]- 1114.5731 305.2
[M+NH4]+ 1133.6142 311.2
[M+K]+ 1154.5436 305.3
[M+H-H2O]+ 1098.5777 279.4
[M+HCOO]- 1160.5786 310.8
[M+CH3COO]- 1174.5943 312.5
[M+Na-2H]- 1136.5551 322.6
[M]+ 1115.5799 332.2
[M]- 1115.5809 332.2
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.