CID 497753

Chembl297201

Structural Information

Molecular Formula
C35H46N2O6
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)CC6=CC=C(C=C6)C#N
InChI
InChI=1S/C35H46N2O6/c1-21(2)29-12-26-13-33(19-38)28-11-6-22(3)27(28)14-34(26,35(29,33)32(39)40)20-42-31-18-37(17-30(41-5)23(4)43-31)16-25-9-7-24(15-36)8-10-25/h7-10,12,19,21-23,26-28,30-31H,6,11,13-14,16-18,20H2,1-5H3,(H,39,40)/t22-,23-,26?,27-,28-,30+,31-,33?,34?,35?/m1/s1
InChIKey
REKOWDORZBUKPL-RGVKWMTCSA-N
Compound name
(4R,5R,8R)-2-[[(2R,6S,7R)-4-[(4-cyanophenyl)methyl]-6-methoxy-7-methyl-1,4-oxazepan-2-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

590.3356 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.34288 239.1
[M+Na]+ 613.32482 246.5
[M-H]- 589.32832 246.3
[M+NH4]+ 608.36942 250.8
[M+K]+ 629.29876 235.7
[M+H-H2O]+ 573.33286 227.4
[M+HCOO]- 635.33380 241.9
[M+CH3COO]- 649.34945 242.7
[M+Na-2H]- 611.31027 230.6
[M]+ 590.33505 234.6
[M]- 590.33615 234.6
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.