CID 213525

26627-00-9

Structural Information

Molecular Formula
C30H35NO3
SMILES
C[C@@](CCC1=CC=CC=C1)([C@H]2CC34C=C[C@]2([C@H]5[C@@]36CCN([C@@H]4CC7=C6C(=CC=C7)O5)C)OC)O
InChI
InChI=1S/C30H35NO3/c1-27(32,13-12-20-8-5-4-6-9-20)23-19-28-14-15-30(23,33-3)26-29(28)16-17-31(2)24(28)18-21-10-7-11-22(34-26)25(21)29/h4-11,14-15,23-24,26,32H,12-13,16-19H2,1-3H3/t23-,24-,26-,27-,28?,29+,30+/m1/s1
InChIKey
SDLULKAGFHXPGP-BNMQMCDESA-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]-4-phenylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.2617 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.26898 204.9
[M+Na]+ 480.25092 206.9
[M-H]- 456.25442 205.8
[M+NH4]+ 475.29552 222.7
[M+K]+ 496.22486 201.2
[M+H-H2O]+ 440.25896 189.3
[M+HCOO]- 502.25990 202.9
[M+CH3COO]- 516.27555 209.1
[M+Na-2H]- 478.23637 210.9
[M]+ 457.26115 206.7
[M]- 457.26225 206.7
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.