CID 155802330

(4s,11s,18s)-18-[(2r)-butan-2-yl]-4,11-dimethyl-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
C21H24N6O4S2
SMILES
CC[C@@H](C)[C@H]1C2=NC(=CS2)C(=O)N[C@H](C3=NC(=CO3)C(=O)N[C@H](C4=NC(=CS4)C(=O)N1)C)C
InChI
InChI=1S/C21H24N6O4S2/c1-5-9(2)15-21-26-13(8-33-21)17(29)22-10(3)19-24-12(6-31-19)16(28)23-11(4)20-25-14(7-32-20)18(30)27-15/h6-11,15H,5H2,1-4H3,(H,22,29)(H,23,28)(H,27,30)/t9-,10+,11+,15+/m1/s1
InChIKey
SRBVEPMXRCSCCU-LMCGPQHNSA-N
Compound name
(4S,11S,18S)-18-[(2R)-butan-2-yl]-4,11-dimethyl-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

488.13004 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.137316 205.9
[M+Na]+ 511.119258 217.0
[M-H]- 487.122764 201.3
[M+NH4]+ 506.163863 212.3
[M+K]+ 527.093198 214.3
[M+H-H2O]+ 471.127300 209.2
[M+HCOO]- 533.128241 203.3
[M+CH3COO]- 547.143891 211.6
[M+Na-2H]- 509.104706 200.2
[M]+ 488.12949142 210.7
[M]- 488.13058858 210.7
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.