CID 499916

Chembl93143

Structural Information

Molecular Formula
C29H42ClNO5
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]5CCN(C[C@H](O5)C)CC(=C)Cl
InChI
InChI=1S/C29H42ClNO5/c1-17(2)24-10-21-11-27(15-32)23-7-6-18(3)22(23)12-28(21,29(24,27)26(33)34)16-35-25-8-9-31(13-19(4)30)14-20(5)36-25/h10,15,17-18,20-23,25H,4,6-9,11-14,16H2,1-3,5H3,(H,33,34)/t18-,20-,21?,22-,23-,25-,27?,28?,29+/m1/s1
InChIKey
SUQGQJYDXOWBIE-HKQDJTPASA-N
Compound name
(1R,4R,5R,8R)-2-[[(2R,7R)-4-(2-chloroprop-2-enyl)-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

519.27515 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.28243 225.9
[M+Na]+ 542.26437 230.1
[M-H]- 518.26787 231.6
[M+NH4]+ 537.30897 242.7
[M+K]+ 558.23831 224.7
[M+H-H2O]+ 502.27241 221.7
[M+HCOO]- 564.27335 226.1
[M+CH3COO]- 578.28900 242.8
[M+Na-2H]- 540.24982 217.2
[M]+ 519.27460 225.0
[M]- 519.27570 225.0
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.