CID 86573858

Pfvflm

Structural Information

Molecular Formula
C39H56N6O7S
SMILES
CC(C)C[C@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H]3CCCN3
InChI
InChI=1S/C39H56N6O7S/c1-24(2)21-30(35(47)41-29(39(51)52)18-20-53-5)42-36(48)31(22-26-13-8-6-9-14-26)44-38(50)33(25(3)4)45-37(49)32(23-27-15-10-7-11-16-27)43-34(46)28-17-12-19-40-28/h6-11,13-16,24-25,28-33,40H,12,17-23H2,1-5H3,(H,41,47)(H,42,48)(H,43,46)(H,44,50)(H,45,49)(H,51,52)/t28-,29+,30-,31+,32+,33-/m1/s1
InChIKey
OMVGYZKQBJZIEL-VZKXKASWSA-N
Compound name
(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

752.3931 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.40038 268.2
[M+Na]+ 775.38232 271.6
[M-H]- 751.38582 273.3
[M+NH4]+ 770.42692 272.7
[M+K]+ 791.35626 266.2
[M+H-H2O]+ 735.39036 245.7
[M+HCOO]- 797.39130 273.2
[M+CH3COO]- 811.40695 295.6
[M+Na-2H]- 773.36777 298.4
[M]+ 752.39255 315.1
[M]- 752.39365 315.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe