CID 501771

Phch2ch2co-met(o)2-(2s, 3s)-ahpba-pro-ile-val-nh2

Structural Information

Molecular Formula
C40H58N6O9S
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)C1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCS(=O)(=O)C)NC(=O)CCC3=CC=CC=C3)O
InChI
InChI=1S/C40H58N6O9S/c1-6-26(4)34(39(52)44-33(25(2)3)36(41)49)45-38(51)31-18-13-22-46(31)40(53)35(48)30(24-28-16-11-8-12-17-28)43-37(50)29(21-23-56(5,54)55)42-32(47)20-19-27-14-9-7-10-15-27/h7-12,14-17,25-26,29-31,33-35,48H,6,13,18-24H2,1-5H3,(H2,41,49)(H,42,47)(H,43,50)(H,44,52)(H,45,51)/t26-,29+,30+,31?,33+,34+,35+/m1/s1
InChIKey
ZCCYEOLVSCWJGI-QLVYJGSMSA-N
Compound name
N-[(2S,3R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S,3S)-2-hydroxy-3-[[(2S)-4-methylsulfonyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

798.3986 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.40588 267.4
[M+Na]+ 821.38782 270.6
[M-H]- 797.39132 273.5
[M+NH4]+ 816.43242 271.9
[M+K]+ 837.36176 263.7
[M+H-H2O]+ 781.39586 244.9
[M+HCOO]- 843.39680 272.4
[M+CH3COO]- 857.41245 304.4
[M+Na-2H]- 819.37327 298.0
[M]+ 798.39805 312.6
[M]- 798.39915 312.6
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.