CID 493689

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

Structural Information

Molecular Formula
C51H68N8O12
SMILES
CCCCCOC1=CC=C(C=C1)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/C51H68N8O12/c1-4-5-6-24-71-38-20-16-33(17-21-38)32-12-14-34(15-13-32)45(64)54-39-8-7-23-53-48(67)41-25-35(52)27-58(41)50(69)43(29(2)60)57-47(66)40(22-11-31-9-18-36(62)19-10-31)55-49(68)42-26-37(63)28-59(42)51(70)44(30(3)61)56-46(39)65/h9-10,12-21,29-30,35,37,39-44,60-63H,4-8,11,22-28,52H2,1-3H3,(H,53,67)(H,54,64)(H,55,68)(H,56,65)(H,57,66)/t29?,30?,35-,37+,39-,40?,41?,42?,43?,44?/m0/s1
InChIKey
PVFUNQSSMXXDAJ-USIUVXCYSA-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-pentoxyphenyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

984.49567 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.50295 294.9
[M+Na]+ 1007.4849 299.8
[M-H]- 983.48839 287.0
[M+NH4]+ 1002.5295 293.5
[M+K]+ 1023.4588 285.6
[M+H-H2O]+ 967.49293 263.6
[M+HCOO]- 1029.4939 293.7
[M+CH3COO]- 1043.5095 296.0
[M+Na-2H]- 1005.4703 297.9
[M]+ 984.49512 308.0
[M]- 984.49622 308.0
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.