CID 49766939

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

Structural Information

Molecular Formula
C35H52N8O11
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)C)N)[C@@H](C)O)CCC4=CC=C(C=C4)O)O)O
InChI
InChI=1S/C35H52N8O11/c1-17(44)28-34(53)42-15-21(36)13-26(42)32(51)37-12-4-5-24(38-19(3)46)30(49)40-29(18(2)45)35(54)43-16-23(48)14-27(43)33(52)39-25(31(50)41-28)11-8-20-6-9-22(47)10-7-20/h6-7,9-10,17-18,21,23-29,44-45,47-48H,4-5,8,11-16,36H2,1-3H3,(H,37,51)(H,38,46)(H,39,52)(H,40,49)(H,41,50)/t17-,18-,21+,23-,24+,25+,26+,27+,28+,29+/m1/s1
InChIKey
MMJBSFDUPNDRQX-UUKNLRDTSA-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]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

760.37555 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.38283 264.8
[M+Na]+ 783.36477 266.1
[M-H]- 759.36827 253.4
[M+NH4]+ 778.40937 261.3
[M+K]+ 799.33871 255.3
[M+H-H2O]+ 743.37281 235.1
[M+HCOO]- 805.37375 262.2
[M+CH3COO]- 819.38940 265.4
[M+Na-2H]- 781.35022 264.1
[M]+ 760.37500 268.0
[M]- 760.37610 268.0
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.