CID 204572

Brn 4947789

Structural Information

Molecular Formula
C29H39NO5
SMILES
CC(C)CC[C@](C)([C@H]1CC23C=C[C@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC(=O)C)O4)C)OC)O
InChI
InChI=1S/C29H39NO5/c1-17(2)9-10-26(4,32)21-16-27-11-12-29(21,33-6)25-28(27)13-14-30(5)22(27)15-19-7-8-20(34-18(3)31)24(35-25)23(19)28/h7-8,11-12,17,21-22,25,32H,9-10,13-16H2,1-6H3/t21-,22-,25-,26-,27?,28+,29+/m1/s1
InChIKey
RTNBUYPWHDMINM-WTDSKIOASA-N
Compound name
[(2S,6R,14R,15S,19R)-19-[(2R)-2-hydroxy-5-methylhexan-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-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.28284 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.29012 215.1
[M+Na]+ 504.27206 215.9
[M-H]- 480.27556 212.4
[M+NH4]+ 499.31666 232.4
[M+K]+ 520.24600 213.0
[M+H-H2O]+ 464.28010 203.8
[M+HCOO]- 526.28104 209.9
[M+CH3COO]- 540.29669 218.4
[M+Na-2H]- 502.25751 219.0
[M]+ 481.28229 220.5
[M]- 481.28339 220.5
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.