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 205.7
[M+Na]+ 462.26147 208.0
[M-H]- 438.26497 202.4
[M+NH4]+ 457.30607 224.6
[M+K]+ 478.23541 203.1
[M+H-H2O]+ 422.26951 194.0
[M+HCOO]- 484.27045 201.7
[M+CH3COO]- 498.28610 209.7
[M+Na-2H]- 460.24692 211.6
[M]+ 439.27170 209.7
[M]- 439.27280 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.