CID 49768255

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

Structural Information

Molecular Formula
C59H84N10O12
SMILES
CCCCCCCCCOC1=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]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)CCC7=CC=C(C=C7)O)[C@@H](C)O)N
InChI
InChI=1S/C59H84N10O12/c1-4-5-6-7-8-9-10-32-81-46-24-20-43(21-25-46)67-30-28-66(29-31-67)42-18-16-40(17-19-42)53(74)62-47-12-11-27-61-56(77)49-33-41(60)35-68(49)58(79)51(37(2)70)65-55(76)48(26-15-39-13-22-44(72)23-14-39)63-57(78)50-34-45(73)36-69(50)59(80)52(38(3)71)64-54(47)75/h13-14,16-25,37-38,41,45,47-52,70-73H,4-12,15,26-36,60H2,1-3H3,(H,61,77)(H,62,74)(H,63,78)(H,64,75)(H,65,76)/t37-,38-,41+,45-,47+,48+,49+,50+,51+,52+/m1/s1
InChIKey
DPPVYXZZIUSARX-JDJYPNNHSA-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-(4-nonoxyphenyl)piperazin-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1124.6271 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1125.6344 307.6
[M+Na]+ 1147.6163 312.0
[M-H]- 1123.6198 297.1
[M+NH4]+ 1142.6609 305.0
[M+K]+ 1163.5903 295.8
[M+H-H2O]+ 1107.6244 275.6
[M+HCOO]- 1169.6253 304.9
[M+CH3COO]- 1183.6410 306.9
[M+Na-2H]- 1145.6018 308.2
[M]+ 1124.6266 319.2
[M]- 1124.6276 319.2
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.