CID 49766943

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

Structural Information

Molecular Formula
C44H62N10O11
SMILES
C[C@H]([C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3C[C@H](C[C@H]3C(=O)NCCC[C@@H](C(=O)N1)NC(=O)C4=CC=C(C=C4)N5CCNCC5)N)[C@@H](C)O)CCC6=CC=C(C=C6)O)O)O
InChI
InChI=1S/C44H62N10O11/c1-24(55)36-43(64)53-22-28(45)20-34(53)41(62)47-15-3-4-32(48-38(59)27-8-10-29(11-9-27)52-18-16-46-17-19-52)39(60)50-37(25(2)56)44(65)54-23-31(58)21-35(54)42(63)49-33(40(61)51-36)14-7-26-5-12-30(57)13-6-26/h5-6,8-13,24-25,28,31-37,46,55-58H,3-4,7,14-23,45H2,1-2H3,(H,47,62)(H,48,59)(H,49,63)(H,50,60)(H,51,61)/t24-,25-,28+,31-,32+,33+,34+,35+,36+,37+/m1/s1
InChIKey
YCGGVXXZZKLVFD-XCKXIKSWSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,24S,26S)-26-amino-11-hydroxy-3,15-bis[(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-piperazin-1-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

906.45996 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.46724 275.4
[M+Na]+ 929.44918 277.5
[M-H]- 905.45268 262.4
[M+NH4]+ 924.49378 271.6
[M+K]+ 945.42312 264.8
[M+H-H2O]+ 889.45722 243.8
[M+HCOO]- 951.45816 272.3
[M+CH3COO]- 965.47381 275.0
[M+Na-2H]- 927.43463 272.8
[M]+ 906.45941 281.9
[M]- 906.46051 281.9
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.