CID 493693

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

Structural Information

Molecular Formula
C52H78N10O11
SMILES
CCCCCCCCN1CCN(CC1)C2=CC=C(C=C2)C(=O)N[C@H]3CCCNC(=O)C4C[C@@H](CN4C(=O)C(NC(=O)C(NC(=O)C5C[C@H](CN5C(=O)C(NC3=O)C(C)O)O)CCC6=CC=C(C=C6)O)C(C)O)N
InChI
InChI=1S/C52H78N10O11/c1-4-5-6-7-8-9-23-59-24-26-60(27-25-59)37-17-15-35(16-18-37)46(67)55-40-11-10-22-54-49(70)42-28-36(53)30-61(42)51(72)44(32(2)63)58-48(69)41(21-14-34-12-19-38(65)20-13-34)56-50(71)43-29-39(66)31-62(43)52(73)45(33(3)64)57-47(40)68/h12-13,15-20,32-33,36,39-45,63-66H,4-11,14,21-31,53H2,1-3H3,(H,54,70)(H,55,67)(H,56,71)(H,57,68)(H,58,69)/t32?,33?,36-,39+,40-,41?,42?,43?,44?,45?/m0/s1
InChIKey
TVHWUDGHEUFUDK-YGJCLGQMSA-N
Compound name
N-[(11R,18S,26S)-26-amino-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-octylpiperazin-1-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1018.58514 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1019.5924 299.5
[M+Na]+ 1041.5744 302.2
[M-H]- 1017.5779 287.2
[M+NH4]+ 1036.6190 295.9
[M+K]+ 1057.5483 287.4
[M+H-H2O]+ 1001.5824 267.8
[M+HCOO]- 1063.5833 296.0
[M+CH3COO]- 1077.5990 298.2
[M+Na-2H]- 1039.5598 298.0
[M]+ 1018.5846 306.9
[M]- 1018.5857 306.9
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.