CID 46939691

27-deoxylyngbyabellin a

Structural Information

Molecular Formula
C29H40Cl2N4O6S2
SMILES
CC[C@H](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)(C)C)CCCC(C)(Cl)Cl
InChI
InChI=1S/C29H40Cl2N4O6S2/c1-8-16(4)21-24-34-18(14-42-24)26(38)40-19(10-9-11-29(7,30)31)28(5,6)27(39)41-22(15(2)3)25-33-17(13-43-25)23(37)32-12-20(36)35-21/h13-16,19,21-22H,8-12H2,1-7H3,(H,32,37)(H,35,36)/t16-,19-,21-,22-/m0/s1
InChIKey
MXKVWNSSDRMDBC-PWZKMPOXSA-N
Compound name
(7S,14S,18S)-7-[(2S)-butan-2-yl]-14-(4,4-dichloropentyl)-15,15-dimethyl-18-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

1
References

1
Patents

674.17664 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.18392 247.8
[M+Na]+ 697.16586 254.1
[M-H]- 673.16936 245.1
[M+NH4]+ 692.21046 248.1
[M+K]+ 713.13980 252.3
[M+H-H2O]+ 657.17390 251.6
[M+HCOO]- 719.17484 231.9
[M+CH3COO]- 733.19049 255.0
[M+Na-2H]- 695.15131 241.6
[M]+ 674.17609 255.5
[M]- 674.17719 255.5
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

patents stripe