CID 6437361

Sibiromycin

Structural Information

Molecular Formula
C24H33N3O7
SMILES
C/C=C/C1=CN2[C@@H](C1)[C@H](NC3=C(C(=C(C=C3C2=O)O[C@H]4[C@@H]([C@]([C@H]([C@@H](O4)C)NC)(C)O)O)C)O)O
InChI
InChI=1S/C24H33N3O7/c1-6-7-13-8-15-21(30)26-17-14(22(31)27(15)10-13)9-16(11(2)18(17)28)34-23-20(29)24(4,32)19(25-5)12(3)33-23/h6-7,9-10,12,15,19-21,23,25-26,28-30,32H,8H2,1-5H3/b7-6+/t12-,15-,19-,20-,21+,23-,24+/m0/s1
InChIKey
RAGFPHFDFVNLCG-INYQBOQCSA-N
Compound name
(6R,6aS)-2-[(2S,3R,4R,5S,6S)-3,4-dihydroxy-4,6-dimethyl-5-(methylamino)oxan-2-yl]oxy-4,6-dihydroxy-3-methyl-8-[(E)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

2019
Patents

475.23184 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.23912 219.2
[M+Na]+ 498.22106 224.7
[M-H]- 474.22456 221.4
[M+NH4]+ 493.26566 225.9
[M+K]+ 514.19500 225.2
[M+H-H2O]+ 458.22910 211.9
[M+HCOO]- 520.23004 224.1
[M+CH3COO]- 534.24569 235.8
[M+Na-2H]- 496.20651 214.3
[M]+ 475.23129 215.7
[M]- 475.23239 215.7
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