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]+ 424.28462 202.5
[M+Na]+ 446.26656 204.1
[M-H]- 422.27006 200.2
[M+NH4]+ 441.31116 222.3
[M+K]+ 462.24050 199.5
[M+H-H2O]+ 406.27460 190.3
[M+HCOO]- 468.27554 198.9
[M+CH3COO]- 482.29119 206.8
[M+Na-2H]- 444.25201 207.5
[M]+ 423.27679 205.4
[M]- 423.27789 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.