CID 168010345

(2s,5s,8s,14s,17s,20s)-5-[(1s)-1-(2-methylbut-3-en-2-yloxy)ethyl]-17-[(1r)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2-(2-methylpropyl)-14-propan-2-yl-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone

Structural Information

Molecular Formula
C37H60N6O7S
SMILES
C[C@@H]([C@H]1C(=O)N[C@H](C2=N[C@H](CS2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)C(C)C)[C@@H](C)OC(C)(C)C=C)CC(C)C)OC(C)(C)C=C
InChI
InChI=1S/C37H60N6O7S/c1-13-36(9,10)49-22(7)28-32(46)38-24(18-20(3)4)34-39-25(19-51-34)30(44)41-29(23(8)50-37(11,12)14-2)33(47)40-27(21(5)6)35(48)43-17-15-16-26(43)31(45)42-28/h13-14,20-29H,1-2,15-19H2,3-12H3,(H,38,46)(H,40,47)(H,41,44)(H,42,45)/t22-,23+,24-,25+,26-,27-,28-,29-/m0/s1
InChIKey
PXBQBGADJRIZRZ-PTEVIDPCSA-N
Compound name
(2S,5S,8S,14S,17S,20S)-5-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-17-[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2-(2-methylpropyl)-14-propan-2-yl-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.42444 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.43172 266.9
[M+Na]+ 755.41366 272.7
[M-H]- 731.41716 258.4
[M+NH4]+ 750.45826 265.4
[M+K]+ 771.38760 253.8
[M+H-H2O]+ 715.42170 240.1
[M+HCOO]- 777.42264 266.4
[M+CH3COO]- 791.43829 274.0
[M+Na-2H]- 753.39911 262.2
[M]+ 732.42389 275.5
[M]- 732.42499 275.5
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.