CID 3009704

Chembl386918

Structural Information

Molecular Formula
C50H80N8O16
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H](CNC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H](CC4=CC=C(C=C4)O)O)[C@@H](CC(=O)NO)O)O)O
InChI
InChI=1S/C50H80N8O16/c1-5-27(2)20-28(3)12-10-8-6-7-9-11-13-39(66)52-34-22-32(61)25-51-48(71)44-36(63)18-19-57(44)50(73)43(38(65)24-40(67)56-74)55-47(70)42(37(64)21-30-14-16-31(60)17-15-30)54-46(69)35-23-33(62)26-58(35)49(72)41(29(4)59)53-45(34)68/h14-17,27-29,32-38,41-44,59-65,74H,5-13,18-26H2,1-4H3,(H,51,71)(H,52,66)(H,53,68)(H,54,69)(H,55,70)(H,56,67)/t27?,28?,29-,32-,33-,34+,35+,36+,37-,38-,41+,42+,43+,44+/m1/s1
InChIKey
LSILKADMPNNWJW-IQTRWBIESA-N
Compound name
10,12-dimethyl-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-(hydroxyamino)-3-oxopropyl]-6-[(1R)-1-hydroxy-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]tetradecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1048.5692 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.5765 307.5
[M+Na]+ 1071.5584 306.2
[M-H]- 1047.5619 299.7
[M+NH4]+ 1066.6030 303.8
[M+K]+ 1087.5324 294.7
[M+H-H2O]+ 1031.5665 276.5
[M+HCOO]- 1093.5674 303.7
[M+CH3COO]- 1107.5831 305.7
[M+Na-2H]- 1069.5439 312.2
[M]+ 1048.5687 311.7
[M]- 1048.5697 311.7
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.