CID 9938933

Rotigaptide

Structural Information

Molecular Formula
C28H39N7O9
SMILES
C[C@H](C(=O)NCC(=O)N)NC(=O)CNC(=O)[C@H]1C[C@@H](CN1C(=O)[C@H]2CCCN2C(=O)[C@@H](CC3=CC=C(C=C3)O)NC(=O)C)O
InChI
InChI=1S/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)22-11-19(38)14-35(22)28(44)21-4-3-9-34(21)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36)/t15-,19+,20-,21-,22-/m1/s1
InChIKey
GFJRASPBQLDRRY-TWTQBQJDSA-N
Compound name
(2R,4S)-1-[(2R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

47
References

908
Patents

617.28094 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.28822 238.6
[M+Na]+ 640.27016 238.6
[M-H]- 616.27366 238.4
[M+NH4]+ 635.31476 240.1
[M+K]+ 656.24410 239.9
[M+H-H2O]+ 600.27820 217.2
[M+HCOO]- 662.27914 241.3
[M+CH3COO]- 676.29479 272.8
[M+Na-2H]- 638.25561 259.6
[M]+ 617.28039 264.6
[M]- 617.28149 264.6
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