CID 499915

Chembl92068

Structural Information

Molecular Formula
C29H41ClFNO5
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4CC2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@@H](CN(C[C@H](O5)C)CC(=C)Cl)F
InChI
InChI=1S/C29H41ClFNO5/c1-16(2)23-8-20-9-27(14-33)22-7-6-17(3)21(22)10-28(20,29(23,27)26(34)35)15-36-25-24(31)13-32(11-18(4)30)12-19(5)37-25/h8,14,16-17,19-22,24-25H,4,6-7,9-13,15H2,1-3,5H3,(H,34,35)/t17-,19-,20?,21-,22-,24-,25-,27?,28?,29+/m1/s1
InChIKey
SMJXOKRLHGVMGZ-HMXGFWOISA-N
Compound name
(1R,4R,5R,8R)-2-[[(2R,6R,7R)-4-(2-chloroprop-2-enyl)-6-fluoro-2-methyl-1,4-oxazepan-7-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

537.26575 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.27303 226.2
[M+Na]+ 560.25497 231.2
[M-H]- 536.25847 231.0
[M+NH4]+ 555.29957 242.5
[M+K]+ 576.22891 225.7
[M+H-H2O]+ 520.26301 221.8
[M+HCOO]- 582.26395 225.5
[M+CH3COO]- 596.27960 246.4
[M+Na-2H]- 558.24042 216.9
[M]+ 537.26520 224.8
[M]- 537.26630 224.8
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

No patent data available for this compound.