CID 97028040

Homprenorphine

Structural Information

Molecular Formula
C28H37NO4
SMILES
CC[C@](C)([C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC)O4)CC7CC7)OC)O
InChI
InChI=1S/C28H37NO4/c1-5-25(2,30)20-15-26-10-11-28(20,32-4)24-27(26)12-13-29(16-17-6-7-17)21(26)14-18-8-9-19(31-3)23(33-24)22(18)27/h8-11,17,20-21,24,30H,5-7,12-16H2,1-4H3/t20-,21-,24-,25-,26-,27+,28-/m1/s1
InChIKey
QRKTXOUBZSDKCE-WTOXNGCTSA-N
Compound name
(2R)-2-[(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

451.27225 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.27953 202.5
[M+Na]+ 474.26147 206.2
[M-H]- 450.26497 203.3
[M+NH4]+ 469.30607 216.2
[M+K]+ 490.23541 202.4
[M+H-H2O]+ 434.26951 190.9
[M+HCOO]- 496.27045 198.1
[M+CH3COO]- 510.28610 206.8
[M+Na-2H]- 472.24692 207.8
[M]+ 451.27170 209.3
[M]- 451.27280 209.3
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.