CID 49766923

N-(26-amino-1,4,7,13,16,22-hexaaza-3,15-bis(hydroxyethyl)-6-{2-[4-(hydroxymethyl)phenyl]ethyl}-2,5,8,14,17,23-hexaoxotricyclo[22.3.0.0<9,13>]heptacos-18-yl){4-[4-(4-heptyloxyphenyl)piperazinyl]phenyl}carboxamide

Structural Information

Molecular Formula
C58H82N10O11
SMILES
CCCCCCCOC1=CC=C(C=C1)N2CCN(CC2)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]6CCCN6C(=O)[C@@H](NC4=O)[C@@H](C)O)CCC7=CC=C(C=C7)CO)[C@@H](C)O)N
InChI
InChI=1S/C58H82N10O11/c1-4-5-6-7-8-33-79-45-24-22-44(23-25-45)66-31-29-65(30-32-66)43-20-18-41(19-21-43)52(72)61-46-11-9-27-60-55(75)49-34-42(59)35-68(49)58(78)51(38(3)71)64-54(74)47(26-17-39-13-15-40(36-69)16-14-39)62-56(76)48-12-10-28-67(48)57(77)50(37(2)70)63-53(46)73/h13-16,18-25,37-38,42,46-51,69-71H,4-12,17,26-36,59H2,1-3H3,(H,60,75)(H,61,72)(H,62,76)(H,63,73)(H,64,74)/t37-,38-,42+,46+,47+,48+,49+,50+,51+/m1/s1
InChIKey
VLJUHQNZVKPEED-FNSYTFSISA-N
Compound name
N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-[4-(hydroxymethyl)phenyl]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-heptoxyphenyl)piperazin-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1094.6165 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1095.6238 304.2
[M+Na]+ 1117.6057 308.7
[M-H]- 1093.6092 293.5
[M+NH4]+ 1112.6503 301.7
[M+K]+ 1133.5797 292.4
[M+H-H2O]+ 1077.6138 271.9
[M+HCOO]- 1139.6147 301.7
[M+CH3COO]- 1153.6304 303.7
[M+Na-2H]- 1115.5912 304.3
[M]+ 1094.6160 316.7
[M]- 1094.6170 316.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.