CID 6475356

Methyl (2e)-3-(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)prop-2-enoate

Structural Information

Molecular Formula
C54H84N8O17
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(=O)OC)O)[C@H](CC(=O)N)O)O)O
InChI
InChI=1S/C54H84N8O17/c1-6-29(2)21-30(3)13-11-9-7-8-10-12-14-43(71)57-36-24-34(64)27-56-52(76)48-39(67)19-20-61(48)54(78)47(41(69)26-42(55)70)60-51(75)46(40(68)23-32-15-17-38(66)33(22-32)16-18-44(72)79-5)59-50(74)37-25-35(65)28-62(37)53(77)45(31(4)63)58-49(36)73/h15-18,22,29-31,34-37,39-41,45-48,63-69H,6-14,19-21,23-28H2,1-5H3,(H2,55,70)(H,56,76)(H,57,71)(H,58,73)(H,59,74)(H,60,75)/b18-16+/t29?,30?,31-,34+,35+,36?,37-,39-,40+,41-,45-,46-,47-,48-/m0/s1
InChIKey
BODPDTBRVDGLKM-SAJTVZJNSA-N
Compound name
methyl (E)-3-[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]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1116.5955 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1117.6028 318.5
[M+Na]+ 1139.5847 316.8
[M-H]- 1115.5882 312.2
[M+NH4]+ 1134.6293 315.0
[M+K]+ 1155.5587 304.2
[M+H-H2O]+ 1099.5928 287.4
[M+HCOO]- 1161.5937 314.6
[M+CH3COO]- 1175.6094 316.4
[M+Na-2H]- 1137.5702 324.5
[M]+ 1116.5950 323.7
[M]- 1116.5960 323.7
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.