CID 493665

[2-[[hydroxy-bis(1-hydroxyethyl)-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino][?]yl]amino]-2-oxo-ethyl]-trimethyl-ammonium

Structural Information

Molecular Formula
C62H82N9O13
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)C5C[C@@H](CN5C(=O)C(NC(=O)C(NC(=O)C6C[C@H](CN6C(=O)C(NC4=O)C(C)O)O)CCC7=CC=C(C=C7)O)C(C)O)NC(=O)C[N+](C)(C)C
InChI
InChI=1S/C62H81N9O13/c1-7-8-9-31-84-48-27-23-43(24-28-48)41-17-15-40(16-18-41)42-19-21-44(22-20-42)56(77)65-49-11-10-30-63-59(80)51-32-45(64-53(76)36-71(4,5)6)34-69(51)61(82)54(37(2)72)68-58(79)50(29-14-39-12-25-46(74)26-13-39)66-60(81)52-33-47(75)35-70(52)62(83)55(38(3)73)67-57(49)78/h12-13,15-28,37-38,45,47,49-52,54-55,72-73,75H,7-11,14,29-36H2,1-6H3,(H6-,63,64,65,66,67,68,74,76,77,78,79,80,81)/p+1/t37?,38?,45-,47+,49-,50?,51?,52?,54?,55?/m0/s1
InChIKey
IJADQGSSBXSQMK-XZBVHLPCSA-O
Compound name
[2-[[(11R,18S,26S)-11-hydroxy-3,15-bis(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-26-yl]amino]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1160.6031 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1161.6104 313.7
[M+Na]+ 1183.5923 322.3
[M-H]- 1159.5958 308.9
[M+NH4]+ 1178.6369 315.0
[M+K]+ 1199.5663 304.9
[M+H-H2O]+ 1143.6004 282.6
[M+HCOO]- 1205.6013 314.6
[M+CH3COO]- 1219.6170 316.3
[M+Na-2H]- 1181.5778 324.3
[M]+ 1160.6026 345.7
[M]- 1160.6036 345.7
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.