CID 163161980

(2s)-1-[(2s)-2-[[(2r)-2-[[(2s)-2-(dimethylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]-n-[(2s,3s)-1-[(2s)-2-[(2s)-3-methoxy-5-oxo-2-propan-2-yl-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-n-methylpyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C51H73N7O8
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2[C@H](C(=CC2=O)OC)C(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)N(C)C
InChI
InChI=1S/C51H73N7O8/c1-12-34(6)45(51(65)57-28-20-26-39(57)49(63)58-42(59)31-41(66-11)43(58)32(2)3)55(10)48(62)38-25-19-27-56(38)50(64)44(33(4)5)54(9)47(61)37(29-35-21-15-13-16-22-35)52-46(60)40(53(7)8)30-36-23-17-14-18-24-36/h13-18,21-24,31-34,37-40,43-45H,12,19-20,25-30H2,1-11H3,(H,52,60)/t34-,37+,38-,39-,40-,43-,44-,45-/m0/s1
InChIKey
RIAXHXFNIGMQKF-CDUSOLRDSA-N
Compound name
(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]-N-[(2S,3S)-1-[(2S)-2-[(2S)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

911.55206 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 912.55934 290.3
[M+Na]+ 934.54128 293.9
[M-H]- 910.54478 298.5
[M+NH4]+ 929.58588 295.1
[M+K]+ 950.51522 287.4
[M+H-H2O]+ 894.54932 266.1
[M+HCOO]- 956.55026 295.1
[M+CH3COO]- 970.56591 330.9
[M+Na-2H]- 932.52673 312.6
[M]+ 911.55151 337.5
[M]- 911.55261 337.5
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.