CID 497761

Chembl49798

Structural Information

Molecular Formula
C30H45NO6
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5CN(C[C@@H]([C@H](O5)C)OC)CC=C
InChI
InChI=1S/C30H45NO6/c1-7-10-31-14-25(35-6)20(5)37-26(15-31)36-17-29-13-22-19(4)8-9-23(22)28(16-32)12-21(29)11-24(18(2)3)30(28,29)27(33)34/h7,11,16,18-23,25-26H,1,8-10,12-15,17H2,2-6H3,(H,33,34)/t19-,20-,21?,22-,23-,25+,26-,28?,29?,30?/m1/s1
InChIKey
FXLRBURFIQPTKB-JQBDABNESA-N
Compound name
(4R,5R,8R)-9-formyl-2-[[(2R,6S,7R)-6-methoxy-7-methyl-4-prop-2-enyl-1,4-oxazepan-2-yl]oxymethyl]-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

515.3247 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.33198 225.2
[M+Na]+ 538.31392 228.1
[M-H]- 514.31742 231.0
[M+NH4]+ 533.35852 241.3
[M+K]+ 554.28786 224.4
[M+H-H2O]+ 498.32196 221.2
[M+HCOO]- 560.32290 229.8
[M+CH3COO]- 574.33855 244.9
[M+Na-2H]- 536.29937 217.3
[M]+ 515.32415 224.9
[M]- 515.32525 224.9
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.