CID 155801658

(4r,18r)-11-[(1r)-1-hydroxyethyl]-4,7-dimethyl-18-propan-2-yl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

Structural Information

Molecular Formula
C22H26N6O5S2
SMILES
C[C@@H]1C2=NC(=C(O2)C)C(=O)NC(C3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)C(C)C)[C@@H](C)O
InChI
InChI=1S/C22H26N6O5S2/c1-8(2)14-21-24-12(6-34-21)17(30)23-9(3)20-28-16(11(5)33-20)19(32)27-15(10(4)29)22-25-13(7-35-22)18(31)26-14/h6-10,14-15,29H,1-5H3,(H,23,30)(H,26,31)(H,27,32)/t9-,10-,14-,15?/m1/s1
InChIKey
BJJVHBJYOXGRRO-IMXBXKRKSA-N
Compound name
(4R,18R)-11-[(1R)-1-hydroxyethyl]-4,7-dimethyl-18-propan-2-yl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.1406 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.14788 212.9
[M+Na]+ 541.12982 222.6
[M-H]- 517.13332 207.4
[M+NH4]+ 536.17442 217.3
[M+K]+ 557.10376 220.5
[M+H-H2O]+ 501.13786 217.3
[M+HCOO]- 563.13880 207.6
[M+CH3COO]- 577.15445 217.4
[M+Na-2H]- 539.11527 206.2
[M]+ 518.14005 217.7
[M]- 518.14115 217.7
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.