CID 3046076

61520-39-6

Structural Information

Molecular Formula
C31H45NO4
SMILES
CCCCOC1=C2C3=C(C[C@@H]4C56[C@]3(CCN4C)[C@@H](O2)[C@](C=C5)([C@H](C6)[C@@](C)(CCC(C)C)O)OC)C=C1
InChI
InChI=1S/C31H45NO4/c1-7-8-17-35-22-10-9-21-18-24-29-13-14-31(34-6,23(19-29)28(4,33)12-11-20(2)3)27-30(29,15-16-32(24)5)25(21)26(22)36-27/h9-10,13-14,20,23-24,27,33H,7-8,11-12,15-19H2,1-6H3/t23-,24-,27-,28-,29?,30+,31+/m1/s1
InChIKey
HCRQGMZYEJBFLQ-WLARPWFJSA-N
Compound name
(2R)-2-[(2S,6R,14R,15S,16R)-11-butoxy-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

495.33487 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.34215 222.5
[M+Na]+ 518.32409 222.6
[M-H]- 494.32759 219.3
[M+NH4]+ 513.36869 239.4
[M+K]+ 534.29803 218.4
[M+H-H2O]+ 478.33213 210.0
[M+HCOO]- 540.33307 217.3
[M+CH3COO]- 554.34872 225.0
[M+Na-2H]- 516.30954 225.5
[M]+ 495.33432 228.1
[M]- 495.33542 228.1
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.