CID 499867

Chembl92128

Structural Information

Molecular Formula
C29H43NO6
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)O
InChI
InChI=1S/C29H43NO6/c1-6-9-30-13-19(5)36-25(24(32)14-30)35-16-28-12-21-18(4)7-8-22(21)27(15-31)11-20(28)10-23(17(2)3)29(27,28)26(33)34/h6,10,15,17-22,24-25,32H,1,7-9,11-14,16H2,2-5H3,(H,33,34)/t18-,19-,20?,21-,22-,24+,25-,27?,28?,29+/m1/s1
InChIKey
FFPFLWOTDZJRGC-ZPWBSXKWSA-N
Compound name
(1R,4R,5R,8R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-prop-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

501.30905 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.31633 222.2
[M+Na]+ 524.29827 225.2
[M-H]- 500.30177 227.0
[M+NH4]+ 519.34287 238.2
[M+K]+ 540.27221 221.1
[M+H-H2O]+ 484.30631 218.6
[M+HCOO]- 546.30725 225.8
[M+CH3COO]- 560.32290 240.5
[M+Na-2H]- 522.28372 214.5
[M]+ 501.30850 220.2
[M]- 501.30960 220.2
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.