CID 499868

(5r,9r)-8-[((6s,2r,7r)-6-hydroxy-2-methyl-4-prop-2-ynyl(1,4-oxazaperhydroepin-7-yloxy))methyl]-1-formyl-5-methyl-10-(methylethyl)tetracyclo[7.4.0.0<2,6>.0<8,12>]tridec-10-ene-9-carboxylic acid

Structural Information

Molecular Formula
C29H41NO6
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/C29H41NO6/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/h1,10,15,17-22,24-25,32H,7-9,11-14,16H2,2-5H3,(H,33,34)/t18-,19-,20?,21-,22-,24+,25-,27?,28?,29+/m1/s1
InChIKey
BYUMNIMANSLWIU-ZPWBSXKWSA-N
Compound name
(1R,4R,5R,8R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-prop-2-ynyl-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

499.2934 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.30068 217.2
[M+Na]+ 522.28262 225.1
[M-H]- 498.28612 220.5
[M+NH4]+ 517.32722 231.8
[M+K]+ 538.25656 214.1
[M+H-H2O]+ 482.29066 208.1
[M+HCOO]- 544.29160 217.7
[M+CH3COO]- 558.30725 241.4
[M+Na-2H]- 520.26807 209.8
[M]+ 499.29285 210.8
[M]- 499.29395 210.8
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.