CID 49766950

N-[diamino-hydroxy-[(1r)-1-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-4-[4-(4-pentoxyphenyl)piperazin-1-yl]benzamide

Structural Information

Molecular Formula
C53H73N11O11
SMILES
CCCCCOC1=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)N)N
InChI
InChI=1S/C53H73N11O11/c1-3-4-5-27-75-40-19-15-37(16-20-40)62-25-23-61(24-26-62)36-13-11-34(12-14-36)47(68)57-41-7-6-22-56-50(71)43-28-35(54)30-63(43)53(74)46(55)60-49(70)42(21-10-33-8-17-38(66)18-9-33)58-51(72)44-29-39(67)31-64(44)52(73)45(32(2)65)59-48(41)69/h8-9,11-20,32,35,39,41-46,65-67H,3-7,10,21-31,54-55H2,1-2H3,(H,56,71)(H,57,68)(H,58,72)(H,59,69)(H,60,70)/t32-,35+,39-,41+,42+,43+,44+,45+,46-/m1/s1
InChIKey
YHZSFRXVZXVNKK-HJJOPDODSA-N
Compound name
N-[(3R,6S,9S,11R,15S,18S,24S,26S)-3,26-diamino-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)piperazin-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1039.5491 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1040.5564 294.1
[M+Na]+ 1062.5383 298.4
[M-H]- 1038.5418 282.5
[M+NH4]+ 1057.5829 291.4
[M+K]+ 1078.5123 284.3
[M+H-H2O]+ 1022.5464 262.5
[M+HCOO]- 1084.5473 291.6
[M+CH3COO]- 1098.5630 293.8
[M+Na-2H]- 1060.5238 295.2
[M]+ 1039.5486 305.5
[M]- 1039.5496 305.5
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.