CID 71315359

97203-04-8

Structural Information

Molecular Formula
C29H39NO3
SMILES
CC(C)(C)C(=C)[C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC
InChI
InChI=1S/C29H39NO3/c1-17(26(2,3)4)20-15-27-10-11-29(20,32-5)25-28(27)12-13-30(16-18-6-7-18)22(27)14-19-8-9-21(31)24(33-25)23(19)28/h8-9,18,20,22,25,31H,1,6-7,10-16H2,2-5H3/t20-,22-,25-,27-,28+,29-/m1/s1
InChIKey
LONIMXCUBDTSNU-MHZLKSCOSA-N
Compound name
(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-(3,3-dimethylbut-1-en-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

449.293 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.30028 206.7
[M+Na]+ 472.28222 217.9
[M+NH4]+ 467.32682 221.2
[M+K]+ 488.25616 208.1
[M-H]- 448.28572 215.9
[M+Na-2H]- 470.26767 207.5
[M]+ 449.29245 212.8
[M]- 449.29355 212.8
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

patents stripe