CID 3046078

61520-41-0

Structural Information

Molecular Formula
C33H41NO4
SMILES
CCCC[C@](C)([C@H]1CC23C=C[C@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OCC7=CC=CC=C7)O4)C)OC)O
InChI
InChI=1S/C33H41NO4/c1-5-6-14-30(2,35)25-20-31-15-16-33(25,36-4)29-32(31)17-18-34(3)26(31)19-23-12-13-24(28(38-29)27(23)32)37-21-22-10-8-7-9-11-22/h7-13,15-16,25-26,29,35H,5-6,14,17-21H2,1-4H3/t25-,26-,29-,30-,31?,32+,33+/m1/s1
InChIKey
DHJBDUDQPVXRGG-HOOYYSSVSA-N
Compound name
(2R)-2-[(2S,6R,14R,15S,16R)-15-methoxy-5-methyl-11-phenylmethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]hexan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.3036 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.31088 220.8
[M+Na]+ 538.29282 221.6
[M-H]- 514.29632 221.1
[M+NH4]+ 533.33742 236.2
[M+K]+ 554.26676 216.6
[M+H-H2O]+ 498.30086 205.0
[M+HCOO]- 560.30180 217.5
[M+CH3COO]- 574.31745 223.7
[M+Na-2H]- 536.27827 225.3
[M]+ 515.30305 224.9
[M]- 515.30415 224.9
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.