CID 146170776

Neocasomorphin(1-)

Structural Information

Molecular Formula
C35H52N6O10
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)N
InChI
InChI=1S/C35H52N6O10/c1-5-20(4)29(35(50)51)39-31(46)26-9-7-17-41(26)34(49)24(14-15-27(43)44)37-32(47)28(19(2)3)38-30(45)25-8-6-16-40(25)33(48)23(36)18-21-10-12-22(42)13-11-21/h10-13,19-20,23-26,28-29,42H,5-9,14-18,36H2,1-4H3,(H,37,47)(H,38,45)(H,39,46)(H,43,44)(H,50,51)/t20-,23-,24-,25-,26-,28-,29-/m0/s1
InChIKey
OFSHRWCWYJBWJP-NMVUUJPQSA-N
Compound name
(2S,3S)-2-[[(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-carbonyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

716.3745 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.38178 256.0
[M+Na]+ 739.36372 255.3
[M-H]- 715.36722 259.0
[M+NH4]+ 734.40832 258.1
[M+K]+ 755.33766 254.3
[M+H-H2O]+ 699.37176 233.2
[M+HCOO]- 761.37270 258.9
[M+CH3COO]- 775.38835 288.8
[M+Na-2H]- 737.34917 278.8
[M]+ 716.37395 287.8
[M]- 716.37505 287.8
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