CID 474767

N-[[(1s)-3-amino-1-hydroxy-3-oxo-propyl]-trihydroxy-[(1s)-1-hydroxyethyl]-[(1r)-1-hydroxy-2-(4-hydroxy-3-iodo-phenyl)ethyl]-hexaoxo-[?]yl]-10,12-dimethyl-tetradecanamide

Structural Information

Molecular Formula
C50H79IN8O15
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)NC1C[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)I)O)[C@H](CC(=O)N)O)O)O
InChI
InChI=1S/C50H79IN8O15/c1-5-26(2)18-27(3)12-10-8-6-7-9-11-13-40(68)54-33-21-30(61)24-53-48(72)44-36(64)16-17-58(44)50(74)43(38(66)23-39(52)67)57-47(71)42(37(65)20-29-14-15-35(63)32(51)19-29)56-46(70)34-22-31(62)25-59(34)49(73)41(28(4)60)55-45(33)69/h14-15,19,26-28,30-31,33-34,36-38,41-44,60-66H,5-13,16-18,20-25H2,1-4H3,(H2,52,67)(H,53,72)(H,54,68)(H,55,69)(H,56,70)(H,57,71)/t26?,27?,28-,30+,31+,33?,34-,36-,37+,38-,41-,42-,43-,44-/m0/s1
InChIKey
CYTCSJFRKOSRSJ-BWIXXXRYSA-N
Compound name
N-[(3S,6S,9S,11R,15S,20R,24S,25S)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-iodophenyl)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

1158.471 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1159.4783 315.7
[M+Na]+ 1181.4602 315.0
[M-H]- 1157.4637 308.5
[M+NH4]+ 1176.5048 312.3
[M+K]+ 1197.4342 303.2
[M+H-H2O]+ 1141.4683 286.3
[M+HCOO]- 1203.4692 312.1
[M+CH3COO]- 1217.4849 313.8
[M+Na-2H]- 1179.4457 320.5
[M]+ 1158.4705 319.7
[M]- 1158.4715 319.7
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.