CID 166672900

1020267-17-7

Structural Information

Molecular Formula
C36H45NO4
SMILES
C[C@]([C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OCC7=CC=CC=C7)O4)CC8CC8)OC)(C(C)(C)C)O
InChI
InChI=1S/C36H45NO4/c1-32(2,3)33(4,38)27-20-34-15-16-36(27,39-5)31-35(34)17-18-37(21-23-11-12-23)28(34)19-25-13-14-26(30(41-31)29(25)35)40-22-24-9-7-6-8-10-24/h6-10,13-16,23,27-28,31,38H,11-12,17-22H2,1-5H3/t27-,28-,31-,33+,34-,35+,36-/m1/s1
InChIKey
GDBJHOOSOJTBBJ-BHPNABNESA-N
Compound name
(2S)-2-[(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-11-phenylmethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-3,3-dimethylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

555.33484 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.34212 224.1
[M+Na]+ 578.32406 225.4
[M-H]- 554.32756 226.5
[M+NH4]+ 573.36866 233.0
[M+K]+ 594.29800 222.3
[M+H-H2O]+ 538.33210 210.4
[M+HCOO]- 600.33304 217.1
[M+CH3COO]- 614.34869 226.1
[M+Na-2H]- 576.30951 228.8
[M]+ 555.33429 229.8
[M]- 555.33539 229.8
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