CID 492644

Micacocidin a

Structural Information

Molecular Formula
C27H39N3O4S3
SMILES
CCCCCC1=C(C(=CC=C1)O)C2=N[C@H](CS2)[C@@H]3N([C@@H](CS3)[C@@H](C(C)(C)C4=N[C@@](CS4)(C)C(=O)O)O)C
InChI
InChI=1S/C27H39N3O4S3/c1-6-7-8-10-16-11-9-12-19(31)20(16)22-28-17(13-35-22)23-30(5)18(14-36-23)21(32)26(2,3)24-29-27(4,15-37-24)25(33)34/h9,11-12,17-18,21,23,31-32H,6-8,10,13-15H2,1-5H3,(H,33,34)/t17-,18+,21+,23-,27-/m1/s1
InChIKey
GGWOUCUSNYVHOC-BBZWYBFMSA-N
Compound name
(4S)-2-[(1R)-1-hydroxy-1-[(2R,4R)-2-[(4R)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]-2-methylpropan-2-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

565.21027 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.21755 224.7
[M+Na]+ 588.19949 228.7
[M-H]- 564.20299 229.0
[M+NH4]+ 583.24409 232.0
[M+K]+ 604.17343 223.1
[M+H-H2O]+ 548.20753 222.5
[M+HCOO]- 610.20847 220.0
[M+CH3COO]- 624.22412 241.2
[M+Na-2H]- 586.18494 216.3
[M]+ 565.20972 227.5
[M]- 565.21082 227.5
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