CID 499913

Chembl414410

Structural Information

Molecular Formula
C30H44ClNO6
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)OC
InChI
InChI=1S/C30H44ClNO6/c1-17(2)24-9-21-10-28(15-33)23-8-7-18(3)22(23)11-29(21,30(24,28)27(34)35)16-37-26-25(36-6)14-32(12-19(4)31)13-20(5)38-26/h9,15,17-18,20-23,25-26H,4,7-8,10-14,16H2,1-3,5-6H3,(H,34,35)/t18-,20-,21?,22-,23-,25+,26-,28?,29?,30+/m1/s1
InChIKey
APPOMNVMQFBAPD-MRPDXYCZSA-N
Compound name
(1R,4R,5R,8R)-2-[[(2R,6S,7R)-4-(2-chloroprop-2-enyl)-6-methoxy-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

549.2857 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.29298 230.6
[M+Na]+ 572.27492 234.8
[M-H]- 548.27842 236.4
[M+NH4]+ 567.31952 246.4
[M+K]+ 588.24886 230.4
[M+H-H2O]+ 532.28296 227.1
[M+HCOO]- 594.28390 230.6
[M+CH3COO]- 608.29955 248.6
[M+Na-2H]- 570.26037 221.8
[M]+ 549.28515 231.8
[M]- 549.28625 231.8
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.