CID 49766957

N-[2-aminoethyl-guanidino-[(1r)-1-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-4-[4-(4-octoxyphenyl)piperazin-1-yl]benzamide

Structural Information

Molecular Formula
C59H85N13O10
SMILES
CCCCCCCCOC1=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)O)CCN)N=C(N)N
InChI
InChI=1S/C59H85N13O10/c1-3-4-5-6-7-8-35-82-45-24-20-43(21-25-45)70-33-31-69(32-34-70)42-18-16-40(17-19-42)52(75)65-46-11-9-29-63-55(78)50-36-41(64-59(61)62)37-72(50)57(80)48(27-28-60)67-53(76)47(26-15-39-13-22-44(74)23-14-39)66-56(79)49-12-10-30-71(49)58(81)51(38(2)73)68-54(46)77/h13-14,16-25,38,41,46-51,73-74H,3-12,15,26-37,60H2,1-2H3,(H,63,78)(H,65,75)(H,66,79)(H,67,76)(H,68,77)(H4,61,62,64)/t38-,41+,46+,47+,48+,49+,50+,51+/m1/s1
InChIKey
DRQWYIBPGQOODR-ZWLFWDFSSA-N
Compound name
N-[(3S,6S,9S,15S,18S,24S,26S)-3-(2-aminoethyl)-26-(diaminomethylideneamino)-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-octoxyphenyl)piperazin-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1135.6543 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1136.6616 311.3
[M+Na]+ 1158.6435 314.6
[M-H]- 1134.6470 300.3
[M+NH4]+ 1153.6881 308.7
[M+K]+ 1174.6175 302.0
[M+H-H2O]+ 1118.6516 278.5
[M+HCOO]- 1180.6525 308.3
[M+CH3COO]- 1194.6682 310.0
[M+Na-2H]- 1156.6290 317.4
[M]+ 1135.6538 326.1
[M]- 1135.6548 326.1
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.