CID 474766

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

Structural Information

Molecular Formula
C50H79IN8O17
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@H]([C@H](NC(=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]([C@H](C4=CC(=C(C=C4)O)I)O)O)[C@H](CC(=O)N)O)O)O)O
InChI
InChI=1S/C50H79IN8O17/c1-5-24(2)18-25(3)12-10-8-6-7-9-11-13-37(67)53-30-21-35(65)46(72)57-48(74)41-33(63)16-17-58(41)50(76)39(34(64)22-36(52)66)55-47(73)40(43(69)42(68)27-14-15-32(62)29(51)19-27)56-45(71)31-20-28(61)23-59(31)49(75)38(26(4)60)54-44(30)70/h14-15,19,24-26,28,30-31,33-35,38-43,46,60-65,68-69,72H,5-13,16-18,20-23H2,1-4H3,(H2,52,66)(H,53,67)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t24?,25?,26-,28+,30?,31-,33-,34-,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1
InChIKey
MJHHWVSCOREXCK-KNABUWEYSA-N
Compound name
N-[(3S,6S,9S,11R,15S,20R,21R,24S,25S)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxy-3-iodophenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-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

1190.4608 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1191.4681 316.7
[M+Na]+ 1213.4500 315.1
[M-H]- 1189.4535 310.5
[M+NH4]+ 1208.4946 313.2
[M+K]+ 1229.4240 304.2
[M+H-H2O]+ 1173.4581 287.7
[M+HCOO]- 1235.4590 312.9
[M+CH3COO]- 1249.4747 314.6
[M+Na-2H]- 1211.4355 322.7
[M]+ 1190.4603 319.4
[M]- 1190.4613 319.4
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.