CID 493656

N-[(2-aminoethylamino)-hydroxy-bis(1-hydroxyethyl)-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

Structural Information

Molecular Formula
C59H77N9O12
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)C5C[C@@H](CN5C(=O)C(NC(=O)C(NC(=O)C6C[C@H](CN6C(=O)C(NC4=O)C(C)O)O)CCC7=CC=C(C=C7)O)C(C)O)NCCN
InChI
InChI=1S/C59H77N9O12/c1-4-5-6-30-80-46-24-20-41(21-25-46)39-14-12-38(13-15-39)40-16-18-42(19-17-40)53(73)63-47-8-7-28-62-56(76)49-31-43(61-29-27-60)33-67(49)58(78)51(35(2)69)66-55(75)48(26-11-37-9-22-44(71)23-10-37)64-57(77)50-32-45(72)34-68(50)59(79)52(36(3)70)65-54(47)74/h9-10,12-25,35-36,43,45,47-52,61,69-72H,4-8,11,26-34,60H2,1-3H3,(H,62,76)(H,63,73)(H,64,77)(H,65,74)(H,66,75)/t35?,36?,43-,45+,47-,48?,49?,50?,51?,52?/m0/s1
InChIKey
VMKYLQMRRHBJCW-BQERVULXSA-N
Compound name
N-[(11R,18S,26S)-26-(2-aminoethylamino)-11-hydroxy-3,15-bis(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

1
References

0
Patents

1103.5692 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1104.5765 308.5
[M+Na]+ 1126.5584 314.8
[M-H]- 1102.5619 302.2
[M+NH4]+ 1121.6030 308.0
[M+K]+ 1142.5324 300.4
[M+H-H2O]+ 1086.5665 276.5
[M+HCOO]- 1148.5674 307.8
[M+CH3COO]- 1162.5831 309.7
[M+Na-2H]- 1124.5439 315.6
[M]+ 1103.5687 327.1
[M]- 1103.5697 327.1
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.