CID 501770

Phch2ch2co-asn-(2s, 3s)-ahpba(ome)-pro-ile-val-nh2

Structural Information

Molecular Formula
C40H57N7O8
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](CC(=O)N)NC(=O)CCC3=CC=CC=C3)OC
InChI
InChI=1S/C40H57N7O8/c1-6-25(4)34(39(53)45-33(24(2)3)36(42)50)46-38(52)30-18-13-21-47(30)40(54)35(55-5)28(22-27-16-11-8-12-17-27)44-37(51)29(23-31(41)48)43-32(49)20-19-26-14-9-7-10-15-26/h7-12,14-17,24-25,28-30,33-35H,6,13,18-23H2,1-5H3,(H2,41,48)(H2,42,50)(H,43,49)(H,44,51)(H,45,53)(H,46,52)/t25-,28+,29+,30?,33+,34+,35+/m1/s1
InChIKey
XLDTZFYJTJVLAP-GUKOMOFESA-N
Compound name
(2S)-N-[(2S,3S)-4-[2-[[(2S,3R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

763.4269 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.434176 273.9
[M+Na]+ 786.416118 274.6
[M-H]- 762.419624 279.2
[M+NH4]+ 781.460723 277.4
[M+K]+ 802.390058 270.4
[M+H-H2O]+ 746.424160 250.2
[M+HCOO]- 808.425101 277.8
[M+CH3COO]- 822.440751 307.3
[M+Na-2H]- 784.401566 306.1
[M]+ 763.42635142 317.9
[M]- 763.42744858 317.9
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.