CID 6475359

Methyl (2e)-4-(5-{(2r)-2-[(12s,17r,26r)-3,6,9,15,21,24-hexaaza-19-(10,12-dimethyltetradecanoylamino)-7-(2-carbamoyl-1-hydroxyethyl)-12,17,26-trihydroxy-22-(hydroxyethyl)-2,5,8,14,20,23-hexaoxotricyclo[22.3.0.0<9,13>]heptacos-4-yl]-2-hydroxyethyl}-2-hydroxyphenyl)but-2-enoate

Structural Information

Molecular Formula
C55H86N8O17
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)C/C=C/C(=O)OC)O)[C@H](CC(=O)N)O)O)O
InChI
InChI=1S/C55H86N8O17/c1-6-30(2)22-31(3)14-11-9-7-8-10-12-16-44(72)58-37-25-35(65)28-57-53(77)49-40(68)20-21-62(49)55(79)48(42(70)27-43(56)71)61-52(76)47(41(69)24-33-18-19-39(67)34(23-33)15-13-17-45(73)80-5)60-51(75)38-26-36(66)29-63(38)54(78)46(32(4)64)59-50(37)74/h13,17-19,23,30-32,35-38,40-42,46-49,64-70H,6-12,14-16,20-22,24-29H2,1-5H3,(H2,56,71)(H,57,77)(H,58,72)(H,59,74)(H,60,75)(H,61,76)/b17-13+/t30?,31?,32-,35+,36+,37?,38-,40-,41+,42-,46-,47-,48-,49-/m0/s1
InChIKey
FGGHMYMVZLDIND-VYMNVVBASA-N
Compound name
methyl (E)-4-[5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl]but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1130.6111 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1131.6184 321.1
[M+Na]+ 1153.6003 319.4
[M-H]- 1129.6038 314.8
[M+NH4]+ 1148.6449 317.5
[M+K]+ 1169.5743 306.7
[M+H-H2O]+ 1113.6084 289.9
[M+HCOO]- 1175.6093 317.1
[M+CH3COO]- 1189.6250 318.8
[M+Na-2H]- 1151.5858 327.2
[M]+ 1130.6106 326.2
[M]- 1130.6116 326.2
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.