CID 165366485

Dtxsid901100810

Structural Information

Molecular Formula
C29H39NO5
SMILES
CC(C)(C)C(C)([C@@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C(=O)C7CC7)OC)O
InChI
InChI=1S/C29H39NO5/c1-25(2,3)26(4,33)19-15-27-10-11-29(19,34-5)24-28(27)12-13-30(23(32)16-6-7-16)20(27)14-17-8-9-18(31)22(35-24)21(17)28/h8-9,16,19-20,24,31,33H,6-7,10-15H2,1-5H3/t19-,20+,24+,26?,27+,28-,29+/m0/s1
InChIKey
LLPIYCRHLHHJKV-QSZFHSHKSA-N
Compound name
cyclopropyl-[(1S,2S,6R,14R,15R,16S)-11-hydroxy-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.28284 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.29012 210.0
[M+Na]+ 504.27206 211.9
[M-H]- 480.27556 208.8
[M+NH4]+ 499.31666 221.8
[M+K]+ 520.24600 209.2
[M+H-H2O]+ 464.28010 201.1
[M+HCOO]- 526.28104 200.2
[M+CH3COO]- 540.29669 212.7
[M+Na-2H]- 502.25751 215.3
[M]+ 481.28229 214.5
[M]- 481.28339 214.5
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.