CID 3046086

61520-49-8

Structural Information

Molecular Formula
C34H41NO5
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)C7=CC=CC=C7)O4)C)OC)O
InChI
InChI=1S/C34H41NO5/c1-21(2)13-14-31(3,37)25-20-32-15-16-34(25,38-5)30-33(32)17-18-35(4)26(32)19-23-11-12-24(28(40-30)27(23)33)39-29(36)22-9-7-6-8-10-22/h6-12,15-16,21,25-26,30,37H,13-14,17-20H2,1-5H3/t25-,26-,30-,31-,32?,33+,34+/m1/s1
InChIKey
KKGQRMDQDGSKOL-JWSNDMPLSA-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] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.29846 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.30574 226.3
[M+Na]+ 566.28768 225.8
[M-H]- 542.29118 226.2
[M+NH4]+ 561.33228 240.2
[M+K]+ 582.26162 222.5
[M+H-H2O]+ 526.29572 211.8
[M+HCOO]- 588.29666 220.8
[M+CH3COO]- 602.31231 228.4
[M+Na-2H]- 564.27313 229.3
[M]+ 543.29791 230.4
[M]- 543.29901 230.4
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.