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]+ 440.27953 206.5
[M+Na]+ 462.26147 215.2
[M+NH4]+ 457.30607 219.6
[M+K]+ 478.23541 204.4
[M-H]- 438.26497 206.3
[M+Na-2H]- 460.24692 203.4
[M]+ 439.27170 208.3
[M]- 439.27280 208.3
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.