CID 12072715

Chebi:198635

Structural Information

Molecular Formula
C28H38Cl2N4O7S2
SMILES
CC(C)[C@H]1C2=NC(=CS2)C(=O)O[C@H](C(C(=O)O[C@H](C3=NC(=CS3)C(=O)NCC(=O)N1)C(C)(C)O)(C)C)CCCC(C)(Cl)Cl
InChI
InChI=1S/C28H38Cl2N4O7S2/c1-14(2)19-22-33-16(13-42-22)24(37)40-17(9-8-10-28(7,29)30)26(3,4)25(38)41-20(27(5,6)39)23-32-15(12-43-23)21(36)31-11-18(35)34-19/h12-14,17,19-20,39H,8-11H2,1-7H3,(H,31,36)(H,34,35)/t17-,19-,20+/m0/s1
InChIKey
AFYNXSMIBRNBEB-YSIASYRMSA-N
Compound name
(7S,14S,18S)-14-(4,4-dichloropentyl)-18-(2-hydroxypropan-2-yl)-15,15-dimethyl-7-propan-2-yl-13,17-dioxa-9,20-dithia-3,6,22,23-tetrazatricyclo[17.2.1.18,11]tricosa-1(21),8(23),10,19(22)-tetraene-2,5,12,16-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.1559 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.16318 247.7
[M+Na]+ 699.14512 253.8
[M-H]- 675.14862 244.2
[M+NH4]+ 694.18972 247.2
[M+K]+ 715.11906 252.7
[M+H-H2O]+ 659.15316 252.5
[M+HCOO]- 721.15410 230.5
[M+CH3COO]- 735.16975 252.5
[M+Na-2H]- 697.13057 245.1
[M]+ 676.15535 254.8
[M]- 676.15645 254.8
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.