CID 9852119

Thiomarinol c

Structural Information

Molecular Formula
C30H44N2O8S2
SMILES
C[C@H](/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)C/C(=C/C(=O)OCCCCCCCC(=O)NC2=C3C(=CSS3)NC2=O)/C)[C@H](C)O
InChI
InChI=1S/C30H44N2O8S2/c1-18(14-23-28(37)27(36)21(16-40-23)11-9-10-19(2)20(3)33)15-25(35)39-13-8-6-4-5-7-12-24(34)32-26-29-22(17-41-42-29)31-30(26)38/h9-10,15,17,19-21,23,27-28,33,36-37H,4-8,11-14,16H2,1-3H3,(H,31,38)(H,32,34)/b10-9+,18-15+/t19-,20+,21+,23+,27-,28+/m1/s1
InChIKey
KYCIRSXXQPEBCI-UYGPANRWSA-N
Compound name
[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

624.2539 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.26118 245.5
[M+Na]+ 647.24312 245.5
[M+NH4]+ 642.28772 244.9
[M+K]+ 663.21706 244.5
[M-H]- 623.24662 242.7
[M+Na-2H]- 645.22857 239.6
[M]+ 624.25335 244.6
[M]- 624.25445 244.6
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