CID 6449099

178550-61-3

Structural Information

Molecular Formula
C36H48N2O9
SMILES
CC1C(C/C=C\C=C/C=C\C(CC(=O)NC2=CC(=O)C(=O)C(=C2O)CC/C=C(\C1O)/C)OC)OC(=O)[C@@H](C)NC(=O)C3CCCCC3
InChI
InChI=1S/C36H48N2O9/c1-22-14-13-18-27-33(42)28(21-29(39)34(27)43)38-31(40)20-26(46-4)17-11-6-5-7-12-19-30(23(2)32(22)41)47-36(45)24(3)37-35(44)25-15-9-8-10-16-25/h5-7,11-12,14,17,21,23-26,30,32,41-42H,8-10,13,15-16,18-20H2,1-4H3,(H,37,44)(H,38,40)/b6-5-,12-7-,17-11-,22-14-/t23?,24-,26?,30?,32?/m1/s1
InChIKey
HYWXXXJZXNFLKQ-VMVMLMRHSA-N
Compound name
[(6Z,8Z,10Z,16Z)-15,24-dihydroxy-5-methoxy-14,16-dimethyl-3,21,22-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24)-hexaen-13-yl] (2R)-2-(cyclohexanecarbonylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.336 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.34328 249.6
[M+Na]+ 675.32522 246.8
[M-H]- 651.32872 248.8
[M+NH4]+ 670.36982 243.5
[M+K]+ 691.29916 245.7
[M+H-H2O]+ 635.33326 244.8
[M+HCOO]- 697.33420 250.2
[M+CH3COO]- 711.34985 261.2
[M+Na-2H]- 673.31067 239.1
[M]+ 652.33545 240.3
[M]- 652.33655 240.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe