CID 474768

N-[[(1s)-3-amino-1-hydroxy-3-oxo-propyl]-[(1s,2s)-1,2-dihydroxy-2-(4-hydroxy-3,5-diiodo-phenyl)ethyl]-tetrahydroxy-[(1s)-1-hydroxyethyl]-hexaoxo-[?]yl]-10,12-dimethyl-tetradecanamide

Structural Information

Molecular Formula
C50H78I2N8O17
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)I)O)I)O)O)[C@H](CC(=O)N)O)O)O)O
InChI
InChI=1S/C50H78I2N8O17/c1-5-23(2)16-24(3)12-10-8-6-7-9-11-13-36(67)54-30-20-34(65)46(73)58-48(75)40-32(63)14-15-59(40)50(77)38(33(64)21-35(53)66)56-47(74)39(43(70)41(68)26-17-28(51)42(69)29(52)18-26)57-45(72)31-19-27(62)22-60(31)49(76)37(25(4)61)55-44(30)71/h17-18,23-25,27,30-34,37-41,43,46,61-65,68-70,73H,5-16,19-22H2,1-4H3,(H2,53,66)(H,54,67)(H,55,71)(H,56,74)(H,57,72)(H,58,75)/t23?,24?,25-,27+,30?,31-,32-,33-,34+,37-,38-,39-,40-,41-,43-,46+/m0/s1
InChIKey
GCXHJUVLEQZXCU-GYFJJFKASA-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-3,5-diiodophenyl)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

1316.3574 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1317.3647 322.3
[M+Na]+ 1339.3466 321.0
[M-H]- 1315.3501 317.2
[M+NH4]+ 1334.3912 319.3
[M+K]+ 1355.3206 311.4
[M+H-H2O]+ 1299.3547 298.1
[M+HCOO]- 1361.3556 318.9
[M+CH3COO]- 1375.3713 320.2
[M+Na-2H]- 1337.3321 327.6
[M]+ 1316.3569 323.3
[M]- 1316.3579 323.3
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.