CID 499864

Chembl94975

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)CC6CC6)O
InChI
InChI=1S/C30H45NO6/c1-17(2)24-9-21-10-28(15-32)23-8-5-18(3)22(23)11-29(21,30(24,28)27(34)35)16-36-26-25(33)14-31(12-19(4)37-26)13-20-6-7-20/h9,15,17-23,25-26,33H,5-8,10-14,16H2,1-4H3,(H,34,35)/t18-,19-,21?,22-,23-,25+,26-,28?,29?,30+/m1/s1
InChIKey
NYQASXISZSIZTA-PCSNAROGSA-N
Compound name
(1R,4R,5R,8R)-2-[[(2R,6S,7R)-4-(cyclopropylmethyl)-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

515.3247 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.33198 214.4
[M+Na]+ 538.31392 217.7
[M-H]- 514.31742 221.8
[M+NH4]+ 533.35852 225.0
[M+K]+ 554.28786 214.3
[M+H-H2O]+ 498.32196 212.2
[M+HCOO]- 560.32290 216.0
[M+CH3COO]- 574.33855 219.4
[M+Na-2H]- 536.29937 207.1
[M]+ 515.32415 215.1
[M]- 515.32525 215.1
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.