CID 167110

14521-98-3

Structural Information

Molecular Formula
C30H35NO4
SMILES
C[C@@](CCC1=CC=CC=C1)([C@H]2C[C@@]34C=C[C@@]2([C@H]5[C@@]36CCN([C@@H]4CC7=C6C(=C(C=C7)O)O5)C)OC)O
InChI
InChI=1S/C30H35NO4/c1-27(33,12-11-19-7-5-4-6-8-19)22-18-28-13-14-30(22,34-3)26-29(28)15-16-31(2)23(28)17-20-9-10-21(32)25(35-26)24(20)29/h4-10,13-14,22-23,26,32-33H,11-12,15-18H2,1-3H3/t22-,23-,26-,27-,28-,29+,30-/m1/s1
InChIKey
ALOSAFNTVICCGI-XELDOGJXSA-N
Compound name
(1R,2S,6R,14R,15R,19R)-19-[(2R)-2-hydroxy-4-phenylbutan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

473.25662 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.26390 208.6
[M+Na]+ 496.24584 210.7
[M-H]- 472.24934 208.5
[M+NH4]+ 491.29044 225.3
[M+K]+ 512.21978 205.5
[M+H-H2O]+ 456.25388 194.0
[M+HCOO]- 518.25482 205.1
[M+CH3COO]- 532.27047 212.4
[M+Na-2H]- 494.23129 214.6
[M]+ 473.25607 210.9
[M]- 473.25717 210.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.