CID 3046080

61520-43-2

Structural Information

Molecular Formula
C37H41NO4
SMILES
C[C@@](CCC1=CC=CC=C1)([C@H]2CC34C=C[C@]2([C@H]5[C@@]36CCN([C@@H]4CC7=C6C(=C(C=C7)OCC8=CC=CC=C8)O5)C)OC)O
InChI
InChI=1S/C37H41NO4/c1-34(39,17-16-25-10-6-4-7-11-25)29-23-35-18-19-37(29,40-3)33-36(35)20-21-38(2)30(35)22-27-14-15-28(32(42-33)31(27)36)41-24-26-12-8-5-9-13-26/h4-15,18-19,29-30,33,39H,16-17,20-24H2,1-3H3/t29-,30-,33-,34-,35?,36+,37+/m1/s1
InChIKey
VYCWXQIJBUJEAI-DKPZTVHNSA-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]-4-phenylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.3036 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.31088 226.6
[M+Na]+ 586.29282 226.7
[M-H]- 562.29632 229.6
[M+NH4]+ 581.33742 239.1
[M+K]+ 602.26676 221.4
[M+H-H2O]+ 546.30086 207.8
[M+HCOO]- 608.30180 223.3
[M+CH3COO]- 622.31745 228.7
[M+Na-2H]- 584.27827 230.6
[M]+ 563.30305 228.9
[M]- 563.30415 228.9
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.