CID 3009705

Chembl408771

Structural Information

Molecular Formula
C50H81N9O15
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)NN)O)O)O
InChI
InChI=1S/C50H81N9O15/c1-5-27(2)20-28(3)12-10-8-6-7-9-11-13-39(67)53-34-22-32(62)25-52-48(72)44-36(64)18-19-58(44)50(74)43(38(66)24-40(68)57-51)56-47(71)42(37(65)21-30-14-16-31(61)17-15-30)55-46(70)35-23-33(63)26-59(35)49(73)41(29(4)60)54-45(34)69/h14-17,27-29,32-38,41-44,60-66H,5-13,18-26,51H2,1-4H3,(H,52,72)(H,53,67)(H,54,69)(H,55,70)(H,56,71)(H,57,68)/t27?,28?,29-,32-,33-,34+,35+,36+,37-,38-,41+,42+,43+,44+/m1/s1
InChIKey
WRUGHHHINOSJEE-IQTRWBIESA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-3-hydrazinyl-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-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]-10,12-dimethyltetradecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1047.5852 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1048.5925 310.3
[M+Na]+ 1070.5744 308.8
[M-H]- 1046.5779 302.4
[M+NH4]+ 1065.6190 306.7
[M+K]+ 1086.5484 298.5
[M+H-H2O]+ 1030.5825 278.9
[M+HCOO]- 1092.5834 306.4
[M+CH3COO]- 1106.5991 308.3
[M+Na-2H]- 1068.5599 316.9
[M]+ 1047.5847 316.1
[M]- 1047.5857 316.1
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.