CID 134819270

Hydroxybuprenorphine

Structural Information

Molecular Formula
C29H41NO5
SMILES
CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3C(C6=C5C(=C(C=C6)O)O4)O)CC7CC7)OC)O
InChI
InChI=1S/C29H41NO5/c1-25(2,3)26(4,33)19-14-27-10-11-29(19,34-5)24-28(27)12-13-30(15-16-6-7-16)23(27)21(32)17-8-9-18(31)22(35-24)20(17)28/h8-9,16,19,21,23-24,31-33H,6-7,10-15H2,1-5H3
InChIKey
PORXCRSLPBANJT-UHFFFAOYSA-N
Compound name
5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-7,11-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.29846 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.30574 211.6
[M+Na]+ 506.28768 214.0
[M-H]- 482.29118 209.5
[M+NH4]+ 501.33228 223.1
[M+K]+ 522.26162 210.7
[M+H-H2O]+ 466.29572 202.9
[M+HCOO]- 528.29666 201.0
[M+CH3COO]- 542.31231 214.1
[M+Na-2H]- 504.27313 217.1
[M]+ 483.29791 216.4
[M]- 483.29901 216.4
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.