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]+ 489.13732 205.9
[M+Na]+ 511.11926 217.0
[M-H]- 487.12276 201.3
[M+NH4]+ 506.16386 212.3
[M+K]+ 527.09320 214.3
[M+H-H2O]+ 471.12730 209.2
[M+HCOO]- 533.12824 203.3
[M+CH3COO]- 547.14389 211.6
[M+Na-2H]- 509.10471 200.2
[M]+ 488.12949 210.7
[M]- 488.13059 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.