CID 139032942

7vfn6z3bre

Structural Information

Molecular Formula
C35H49NO10
SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC
InChI
InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33-,34-,35+/m1/s1
InChIKey
GAZDXIGXYWVWQX-NWDFBOQYSA-N
Compound name
[(1S,2R,3R,4R,5R,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

28
References

0
Patents

643.33563 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.34291 242.0
[M+Na]+ 666.32485 242.8
[M-H]- 642.32835 243.2
[M+NH4]+ 661.36945 256.1
[M+K]+ 682.29879 241.6
[M+H-H2O]+ 626.33289 233.2
[M+HCOO]- 688.33383 239.0
[M+CH3COO]- 702.34948 270.7
[M+Na-2H]- 664.31030 239.3
[M]+ 643.33508 250.1
[M]- 643.33618 250.1
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.