CID 493688

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

Structural Information

Molecular Formula
C47H60N8O12
SMILES
CC(C1C(=O)N2C[C@@H](CC2C(=O)NC(C(=O)NC(C(=O)N3C[C@H](CC3C(=O)NCCC[C@@H](C(=O)N1)NC(=O)C4=CC=C(C=C4)C5=CC=C(C=C5)OC)N)C(C)O)CCC6=CC=C(C=C6)O)O)O
InChI
InChI=1S/C47H60N8O12/c1-25(56)39-46(65)54-23-31(48)21-37(54)44(63)49-20-4-5-35(50-41(60)30-11-9-28(10-12-30)29-13-17-34(67-3)18-14-29)42(61)52-40(26(2)57)47(66)55-24-33(59)22-38(55)45(64)51-36(43(62)53-39)19-8-27-6-15-32(58)16-7-27/h6-7,9-18,25-26,31,33,35-40,56-59H,4-5,8,19-24,48H2,1-3H3,(H,49,63)(H,50,60)(H,51,64)(H,52,61)(H,53,62)/t25?,26?,31-,33+,35-,36?,37?,38?,39?,40?/m0/s1
InChIKey
CQFCKWWVDIIDBM-XAVIDOCQSA-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-methoxyphenyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

928.43304 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.44032 284.5
[M+Na]+ 951.42226 289.3
[M-H]- 927.42576 276.5
[M+NH4]+ 946.46686 283.0
[M+K]+ 967.39620 275.6
[M+H-H2O]+ 911.43030 253.4
[M+HCOO]- 973.43124 283.5
[M+CH3COO]- 987.44689 286.1
[M+Na-2H]- 949.40771 287.0
[M]+ 928.43249 297.5
[M]- 928.43359 297.5
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.