CID 24854391

Spiruchostatin b

Structural Information

Molecular Formula
C21H33N3O6S2
SMILES
CC[C@H](C)[C@@H]1[C@H](CC(=O)O[C@H]\2CC(=O)N[C@@H](C(=O)N[C@H](CSSCC/C=C2)C(=O)N1)C)O
InChI
InChI=1S/C21H33N3O6S2/c1-4-12(2)19-16(25)10-18(27)30-14-7-5-6-8-31-32-11-15(21(29)24-19)23-20(28)13(3)22-17(26)9-14/h5,7,12-16,19,25H,4,6,8-11H2,1-3H3,(H,22,26)(H,23,28)(H,24,29)/b7-5+/t12-,13+,14+,15+,16-,19+/m0/s1
InChIKey
MJHZJODQLYCXHE-WXZCCWHXSA-N
Compound name
(1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

69
Patents

487.1811 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.18838 199.6
[M+Na]+ 510.17032 202.9
[M+NH4]+ 505.21492 200.7
[M+K]+ 526.14426 197.4
[M-H]- 486.17382 194.4
[M+Na-2H]- 508.15577 191.8
[M]+ 487.18055 198.2
[M]- 487.18165 198.2
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