CID 499870

Chembl96210

Structural Information

Molecular Formula
C30H45NO6
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)C)O
InChI
InChI=1S/C30H45NO6/c1-17(2)12-31-13-20(6)37-26(25(33)14-31)36-16-29-11-22-19(5)7-8-23(22)28(15-32)10-21(29)9-24(18(3)4)30(28,29)27(34)35/h9,15,18-23,25-26,33H,1,7-8,10-14,16H2,2-6H3,(H,34,35)/t19-,20-,21?,22-,23-,25+,26-,28?,29?,30+/m1/s1
InChIKey
ZLMUKVABHOOCOZ-DEHURFDWSA-N
Compound name
(1R,4R,5R,8R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(2-methylprop-2-enyl)-1,4-oxazepan-7-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

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.33198 225.5
[M+Na]+ 538.31392 227.7
[M-H]- 514.31742 230.2
[M+NH4]+ 533.35852 240.9
[M+K]+ 554.28786 224.2
[M+H-H2O]+ 498.32196 222.3
[M+HCOO]- 560.32290 227.8
[M+CH3COO]- 574.33855 243.9
[M+Na-2H]- 536.29937 216.6
[M]+ 515.32415 223.2
[M]- 515.32525 223.2
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.