CID 213360

Brn 4917254

Structural Information

Molecular Formula
C27H37NO3
SMILES
CCCCC[C@](C)([C@H]1CC23C=C[C@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=CC=C6)O4)C)OC)O
InChI
InChI=1S/C27H37NO3/c1-5-6-7-11-24(2,29)20-17-25-12-13-27(20,30-4)23-26(25)14-15-28(3)21(25)16-18-9-8-10-19(31-23)22(18)26/h8-10,12-13,20-21,23,29H,5-7,11,14-17H2,1-4H3/t20-,21-,23-,24-,25?,26+,27+/m1/s1
InChIKey
QUQSQOGREJSRNA-CYPNZPRNSA-N
Compound name
(2R)-2-[(2S,6R,14R,15S,16R)-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]heptan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.27734 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.28462 201.9
[M+Na]+ 446.26656 204.0
[M-H]- 422.27006 199.7
[M+NH4]+ 441.31116 221.9
[M+K]+ 462.24050 198.8
[M+H-H2O]+ 406.27460 189.2
[M+HCOO]- 468.27554 199.5
[M+CH3COO]- 482.29119 206.5
[M+Na-2H]- 444.25201 207.9
[M]+ 423.27679 205.4
[M]- 423.27789 205.4
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.