CID 155369486

Muvalaplin

Structural Information

Molecular Formula
C42H54N4O6
SMILES
C1CNC[C@H]1[C@H](CC2=CC(=CC=C2)CN(CC3=CC=CC(=C3)C[C@@H]([C@H]4CCNC4)C(=O)O)CC5=CC=CC(=C5)C[C@@H]([C@H]6CCNC6)C(=O)O)C(=O)O
InChI
InChI=1S/C42H54N4O6/c47-40(48)37(34-10-13-43-22-34)19-28-4-1-7-31(16-28)25-46(26-32-8-2-5-29(17-32)20-38(41(49)50)35-11-14-44-23-35)27-33-9-3-6-30(18-33)21-39(42(51)52)36-12-15-45-24-36/h1-9,16-18,34-39,43-45H,10-15,19-27H2,(H,47,48)(H,49,50)(H,51,52)/t34-,35-,36-,37-,38-,39-/m0/s1
InChIKey
BRLGERLDHZRETI-BGBFCPIGSA-N
Compound name
(2S)-3-[3-[[bis[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

23
Patents

710.40436 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.41164 248.1
[M+Na]+ 733.39358 236.0
[M-H]- 709.39708 254.5
[M+NH4]+ 728.43818 240.5
[M+K]+ 749.36752 233.3
[M+H-H2O]+ 693.40162 238.3
[M+HCOO]- 755.40256 246.9
[M+CH3COO]- 769.41821 271.1
[M+Na-2H]- 731.37903 231.4
[M]+ 710.40381 236.8
[M]- 710.40491 236.8
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