CID 216859

Morphin-n-oxyd ditartarate [german]

Structural Information

Molecular Formula
C28H49N7O11
SMILES
C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)N)O
InChI
InChI=1S/C28H49N7O11/c1-14(2)22(34-25(42)19-8-6-12-35(19)27(44)21(30)15(3)37)26(43)33-18(13-36)24(41)31-16(9-10-20(38)39)23(40)32-17(28(45)46)7-4-5-11-29/h14-19,21-22,36-37H,4-13,29-30H2,1-3H3,(H,31,41)(H,32,40)(H,33,43)(H,34,42)(H,38,39)(H,45,46)/t15-,16+,17+,18+,19+,21+,22+/m1/s1
InChIKey
INISVPAOPMKHCO-WZYQIZRJSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

77
Patents

659.349 Da
Monoisotopic Mass

-9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.35628 247.7
[M+Na]+ 682.33822 253.7
[M+NH4]+ 677.38282 253.6
[M+K]+ 698.31216 244.9
[M-H]- 658.34172 246.8
[M+Na-2H]- 680.32367 266.9
[M]+ 659.34845 251.9
[M]- 659.34955 251.9
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

patents stripe