CID 168010378

(4s,7r,8s,11r,18s,21s,24r)-11-benzyl-18-[(2s)-butan-2-yl]-21-[(1r)-1-hydroxyethyl]-7,24-dimethyl-4-(2-methylpropyl)-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone

Structural Information

Molecular Formula
C38H50N8O7S2
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C2=NC(=CS2)C(=O)N[C@H](C3=N[C@@H]([C@H](O3)C)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)CC5=CC=CC=C5)CC(C)C)C)[C@@H](C)O
InChI
InChI=1S/C38H50N8O7S2/c1-8-19(4)28-33(50)45-29(21(6)47)34(51)39-20(5)37-42-26(16-54-37)31(48)40-24(14-18(2)3)36-46-30(22(7)53-36)35(52)41-25(15-23-12-10-9-11-13-23)38-43-27(17-55-38)32(49)44-28/h9-13,16-22,24-25,28-30,47H,8,14-15H2,1-7H3,(H,39,51)(H,40,48)(H,41,52)(H,44,49)(H,45,50)/t19-,20+,21+,22+,24-,25+,28-,29-,30-/m0/s1
InChIKey
VLOXUMQANREDRL-XGKKPBRYSA-N
Compound name
(4S,7R,8S,11R,18S,21S,24R)-11-benzyl-18-[(2S)-butan-2-yl]-21-[(1R)-1-hydroxyethyl]-7,24-dimethyl-4-(2-methylpropyl)-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

794.3244 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.33168 249.5
[M+Na]+ 817.31362 259.1
[M-H]- 793.31712 241.0
[M+NH4]+ 812.35822 250.1
[M+K]+ 833.28756 244.1
[M+H-H2O]+ 777.32166 225.8
[M+HCOO]- 839.32260 251.2
[M+CH3COO]- 853.33825 254.4
[M+Na-2H]- 815.29907 239.4
[M]+ 794.32385 270.1
[M]- 794.32495 270.1
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.