CID 163125140

(2s)-1-[(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-methylpentanoyl]pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C43H62N6O7
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)N(C)C
InChI
InChI=1S/C43H62N6O7/c1-9-29(4)37(42(54)49-25-17-23-34(49)43(55)56)47(8)40(52)33-22-16-24-48(33)41(53)36(28(2)3)46(7)39(51)32(26-30-18-12-10-13-19-30)44-38(50)35(45(5)6)27-31-20-14-11-15-21-31/h10-15,18-21,28-29,32-37H,9,16-17,22-27H2,1-8H3,(H,44,50)(H,55,56)/t29-,32+,33-,34-,35-,36-,37-/m0/s1
InChIKey
CZTIPXPWSQRPSH-IVZUNISYSA-N
Compound name
(2S)-1-[(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-methylpentanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.468 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.47528 272.6
[M+Na]+ 797.45722 275.6
[M-H]- 773.46072 279.4
[M+NH4]+ 792.50182 277.0
[M+K]+ 813.43116 268.9
[M+H-H2O]+ 757.46526 248.9
[M+HCOO]- 819.46620 277.5
[M+CH3COO]- 833.48185 307.6
[M+Na-2H]- 795.44267 297.8
[M]+ 774.46745 318.3
[M]- 774.46855 318.3
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.