CID 204513

16530-40-8

Structural Information

Molecular Formula
C27H37NO4
SMILES
CCCCC[C@](C)([C@H]1CC23C=C[C@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C)OC)O
InChI
InChI=1S/C27H37NO4/c1-5-6-7-10-24(2,30)19-16-25-11-12-27(19,31-4)23-26(25)13-14-28(3)20(25)15-17-8-9-18(29)22(32-23)21(17)26/h8-9,11-12,19-20,23,29-30H,5-7,10,13-16H2,1-4H3/t19-,20-,23-,24-,25?,26+,27+/m1/s1
InChIKey
YXBKRWBDTSYZIN-FXLCSONSSA-N
Compound name
(2S,6R,14R,15S,19R)-19-[(2R)-2-hydroxyheptan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.27225 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.279526 205.7
[M+Na]+ 462.261468 208.0
[M-H]- 438.264974 202.4
[M+NH4]+ 457.306073 224.6
[M+K]+ 478.235408 203.1
[M+H-H2O]+ 422.269510 194.0
[M+HCOO]- 484.270451 201.7
[M+CH3COO]- 498.286101 209.7
[M+Na-2H]- 460.246916 211.6
[M]+ 439.27170142 209.7
[M]- 439.27279858 209.7
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.