CID 3046090

61521-78-6

Structural Information

Molecular Formula
C27H37NO3
SMILES
CC(C)CC[C@](C)([C@H]1CC23C=C[C@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=CC=C6)O4)C)OC)O
InChI
InChI=1S/C27H37NO3/c1-17(2)9-10-24(3,29)20-16-25-11-12-27(20,30-5)23-26(25)13-14-28(4)21(25)15-18-7-6-8-19(31-23)22(18)26/h6-8,11-12,17,20-21,23,29H,9-10,13-16H2,1-5H3/t20-,21-,23-,24-,25?,26+,27+/m1/s1
InChIKey
AHDSVFDUYHBYLB-CYPNZPRNSA-N
Compound name
(2R)-2-[(2S,6R,14R,15S,16R)-15-methoxy-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

423.27734 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.284616 202.5
[M+Na]+ 446.266558 204.1
[M-H]- 422.270064 200.2
[M+NH4]+ 441.311163 222.3
[M+K]+ 462.240498 199.5
[M+H-H2O]+ 406.274600 190.3
[M+HCOO]- 468.275541 198.9
[M+CH3COO]- 482.291191 206.8
[M+Na-2H]- 444.252006 207.5
[M]+ 423.27679142 205.4
[M]- 423.27788858 205.4
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.