CID 16078258

Ind-[c(o)c4man]2

Structural Information

Molecular Formula
C58H83N5O18
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)OC(=O)CCCCO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)CCCCO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CC7=CN=CC=C7
InChI
InChI=1S/C58H83N5O18/c1-58(2,3)61-55(75)41-32-62(30-36-16-13-21-59-29-36)22-23-63(41)31-39(78-45(66)19-9-11-24-76-56-52(72)50(70)48(68)43(33-64)80-56)27-38(26-35-14-5-4-6-15-35)54(74)60-47-40-18-8-7-17-37(40)28-42(47)79-46(67)20-10-12-25-77-57-53(73)51(71)49(69)44(34-65)81-57/h4-8,13-18,21,29,38-39,41-44,47-53,56-57,64-65,68-73H,9-12,19-20,22-28,30-34H2,1-3H3,(H,60,74)(H,61,75)/t38-,39+,41+,42-,43-,44-,47+,48-,49-,50+,51+,52+,53+,56+,57+/m1/s1
InChIKey
ZWIXYFGIGRLFTK-BFYFSGLVSA-N
Compound name
[(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1137.5734 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1138.5807 321.4
[M+Na]+ 1160.5626 322.4
[M-H]- 1136.5661 319.8
[M+NH4]+ 1155.6072 321.8
[M+K]+ 1176.5366 316.0
[M+H-H2O]+ 1120.5707 302.9
[M+HCOO]- 1182.5716 321.5
[M+CH3COO]- 1196.5873 323.3
[M+Na-2H]- 1158.5481 342.1
[M]+ 1137.5729 338.9
[M]- 1137.5739 338.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.