CID 11387861

Neocasomorphin-(1-5)

Structural Information

Molecular Formula
C29H41N5O9
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)N
InChI
InChI=1S/C29H41N5O9/c1-16(2)24(26(39)31-20(11-12-23(36)37)28(41)34-14-4-6-22(34)29(42)43)32-25(38)21-5-3-13-33(21)27(40)19(30)15-17-7-9-18(35)10-8-17/h7-10,16,19-22,24,35H,3-6,11-15,30H2,1-2H3,(H,31,39)(H,32,38)(H,36,37)(H,42,43)/t19-,20-,21-,22-,24-/m0/s1
InChIKey
WRNQQFNBEUKAAX-YGQNSOCVSA-N
Compound name
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

164
Patents

603.2904 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.29768 228.2
[M+Na]+ 626.27962 244.9
[M+NH4]+ 621.32422 243.4
[M+K]+ 642.25356 239.4
[M-H]- 602.28312 236.8
[M+Na-2H]- 624.26507 252.5
[M]+ 603.28985 241.6
[M]- 603.29095 241.6
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