CID 501746

Quinoline-co-asn-(2s, 3s)-ahpba-pro-ile-val-nh2

Structural Information

Molecular Formula
C40H52N8O8
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C40H52N8O8/c1-5-23(4)33(39(55)46-32(22(2)3)35(42)51)47-38(54)30-16-11-19-48(30)40(56)34(50)28(20-24-12-7-6-8-13-24)44-37(53)29(21-31(41)49)45-36(52)27-18-17-25-14-9-10-15-26(25)43-27/h6-10,12-15,17-18,22-23,28-30,32-34,50H,5,11,16,19-21H2,1-4H3,(H2,41,49)(H2,42,51)(H,44,53)(H,45,52)(H,46,55)(H,47,54)/t23-,28+,29+,30+,32+,33+,34+/m1/s1
InChIKey
NQGWJLIIJXAPMC-GULWMCPOSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S)-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-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.3908 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.39808 269.4
[M+Na]+ 795.38002 270.0
[M-H]- 771.38352 273.2
[M+NH4]+ 790.42462 272.6
[M+K]+ 811.35396 265.8
[M+H-H2O]+ 755.38806 245.3
[M+HCOO]- 817.38900 273.0
[M+CH3COO]- 831.40465 275.7
[M+Na-2H]- 793.36547 298.9
[M]+ 772.39025 314.2
[M]- 772.39135 314.2
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.