CID 129012218

Reckitt

Structural Information

Molecular Formula
C30H43NO4
SMILES
CC(C)CCC(C)([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O
InChI
InChI=1S/C30H43NO4/c1-18(2)9-10-27(3,33)22-16-28-11-12-30(22,34-4)26-29(28)13-14-31(17-19-5-6-19)23(28)15-20-7-8-21(32)25(35-26)24(20)29/h7-8,18-19,22-23,26,32-33H,5-6,9-17H2,1-4H3/t22-,23-,26-,27?,28-,29+,30-/m1/s1
InChIKey
GBZWEJDRTZPHRK-WVBWOLGJSA-N
Compound name
(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-(2-hydroxy-5-methylhexan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

4091
Patents

481.3192 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.32648 208.9
[M+Na]+ 504.30842 210.2
[M-H]- 480.31192 207.5
[M+NH4]+ 499.35302 220.7
[M+K]+ 520.28236 206.2
[M+H-H2O]+ 464.31646 198.3
[M+HCOO]- 526.31740 200.1
[M+CH3COO]- 540.33305 211.3
[M+Na-2H]- 502.29387 211.6
[M]+ 481.31865 213.1
[M]- 481.31975 213.1
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.