CID 11957499

Calcimycin

Structural Information

Molecular Formula
C29H37N3O6
SMILES
C[C@@H]1CC[C@]2([C@@H](C[C@H]([C@H](O2)[C@H](C)C(=O)C3=CC=CN3)C)C)O[C@@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC
InChI
InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1
InChIKey
HIYAVKIYRIFSCZ-CYEMHPAKSA-N
Compound name
5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

12102
References

8232
Patents

523.26825 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.27553 226.3
[M+Na]+ 546.25747 235.2
[M+NH4]+ 541.30207 230.9
[M+K]+ 562.23141 234.3
[M-H]- 522.26097 233.3
[M+Na-2H]- 544.24292 227.0
[M]+ 523.26770 229.3
[M]- 523.26880 229.3
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