CID 163147806

(2s,3s)-2-[[(2s)-1-[(2s)-2-[[(2r)-2-[[(2s)-2-(dimethylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylpentanoic acid

Structural Information

Molecular Formula
C38H55N5O6
SMILES
CC[C@H](C)[C@@H](C(=O)O)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)N(C)C
InChI
InChI=1S/C38H55N5O6/c1-9-26(4)33(38(48)49)42(8)36(46)30-21-16-22-43(30)37(47)32(25(2)3)41(7)35(45)29(23-27-17-12-10-13-18-27)39-34(44)31(40(5)6)24-28-19-14-11-15-20-28/h10-15,17-20,25-26,29-33H,9,16,21-24H2,1-8H3,(H,39,44)(H,48,49)/t26-,29+,30-,31-,32-,33-/m0/s1
InChIKey
MFLOERPGEKLIJM-LJNUWHPGSA-N
Compound name
(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

677.4152 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.42248 262.5
[M+Na]+ 700.40442 252.7
[M-H]- 676.40792 270.0
[M+NH4]+ 695.44902 260.1
[M+K]+ 716.37836 257.6
[M+H-H2O]+ 660.41246 252.5
[M+HCOO]- 722.41340 272.5
[M+CH3COO]- 736.42905 293.4
[M+Na-2H]- 698.38987 247.2
[M]+ 677.41465 263.9
[M]- 677.41575 263.9
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

No patent data available for this compound.