CID 177900

L 733560

Structural Information

Molecular Formula
C52H85N9O16
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]3C[C@H](CN3C(=O)C(NC1=O)[C@@H](C)O)O)[C@@H](C(=O)C4=CC=C(C=C4)O)O)[C@@H](CCN)O)O)OCCN)O
InChI
InChI=1S/C52H85N9O16/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(68)55-34-26-38(67)50(77-23-21-54)59-49(74)43-37(66)19-22-60(43)52(76)41(36(65)18-20-53)57-48(73)42(45(70)44(69)31-14-16-32(63)17-15-31)58-47(72)35-25-33(64)27-61(35)51(75)40(30(4)62)56-46(34)71/h14-17,28-30,33-38,40-43,45,50,62-67,70H,5-13,18-27,53-54H2,1-4H3,(H,55,68)(H,56,71)(H,57,73)(H,58,72)(H,59,74)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40?,41+,42?,43+,45+,50+/m1/s1
InChIKey
UWUVRFXWJQIKTQ-NQPUGUJXSA-N
Compound name
N-[(3S,9S,11R,18S,20R,21S,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1S)-1-hydroxy-2-(4-hydroxyphenyl)-2-oxoethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

0
Patents

1091.6115 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1092.6188 317.4
[M+Na]+ 1114.6007 315.9
[M-H]- 1090.6042 309.8
[M+NH4]+ 1109.6453 313.7
[M+K]+ 1130.5747 305.3
[M+H-H2O]+ 1074.6088 286.4
[M+HCOO]- 1136.6097 313.3
[M+CH3COO]- 1150.6254 315.1
[M+Na-2H]- 1112.5862 324.6
[M]+ 1091.6110 322.2
[M]- 1091.6120 322.2
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.