CID 204333

16180-33-9

Structural Information

Molecular Formula
C28H39NO4
SMILES
CC(C)CC[C@](C)([C@H]1CC23C=C[C@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC)O4)C)OC)O
InChI
InChI=1S/C28H39NO4/c1-17(2)9-10-25(3,30)20-16-26-11-12-28(20,32-6)24-27(26)13-14-29(4)21(26)15-18-7-8-19(31-5)23(33-24)22(18)27/h7-8,11-12,17,20-21,24,30H,9-10,13-16H2,1-6H3/t20-,21-,24-,25-,26?,27+,28+/m1/s1
InChIKey
HDKFXNGRNDVRSE-CBDDFBHXSA-N
Compound name
(2R)-2-[(2S,6R,14R,15S,16R)-11,15-dimethoxy-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]-5-methylhexan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.2879 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.29518 209.8
[M+Na]+ 476.27712 211.4
[M-H]- 452.28062 207.4
[M+NH4]+ 471.32172 228.5
[M+K]+ 492.25106 207.6
[M+H-H2O]+ 436.28516 197.9
[M+HCOO]- 498.28610 205.7
[M+CH3COO]- 512.30175 213.7
[M+Na-2H]- 474.26257 214.3
[M]+ 453.28735 214.7
[M]- 453.28845 214.7
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.