CID 499869

Chembl92228

Structural Information

Molecular Formula
C29H42ClNO6
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)O
InChI
InChI=1S/C29H42ClNO6/c1-16(2)23-8-20-9-27(14-32)22-7-6-17(3)21(22)10-28(20,29(23,27)26(34)35)15-36-25-24(33)13-31(11-18(4)30)12-19(5)37-25/h8,14,16-17,19-22,24-25,33H,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
PWKCYVTVYQASDE-AMMQHNEISA-N
Compound name
(1R,4R,5R,8R)-2-[[(2R,6S,7R)-4-(2-chloroprop-2-enyl)-6-hydroxy-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

535.2701 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.27738 227.4
[M+Na]+ 558.25932 231.6
[M-H]- 534.26282 232.2
[M+NH4]+ 553.30392 243.1
[M+K]+ 574.23326 226.9
[M+H-H2O]+ 518.26736 224.2
[M+HCOO]- 580.26830 226.3
[M+CH3COO]- 594.28395 244.3
[M+Na-2H]- 556.24477 218.8
[M]+ 535.26955 226.8
[M]- 535.27065 226.8
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.