CID 485335

H-c-k-f-w-t

Structural Information

Molecular Formula
C39H52N10O7S
SMILES
C[C@H]([C@@H](C=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC4=CN=CN4)N)O
InChI
InChI=1S/C39H52N10O7S/c1-23(51)33(20-50)48-38(55)32(16-25-18-43-29-12-6-5-11-27(25)29)47-37(54)31(15-24-9-3-2-4-10-24)46-36(53)30(13-7-8-14-40)45-39(56)34(21-57)49-35(52)28(41)17-26-19-42-22-44-26/h2-6,9-12,18-20,22-23,28,30-34,43,51,57H,7-8,13-17,21,40-41H2,1H3,(H,42,44)(H,45,56)(H,46,53)(H,47,54)(H,48,55)(H,49,52)/t23-,28+,30+,31+,32+,33-,34+/m1/s1
InChIKey
NJQZWKDKLMIMEY-AZNIFXRUSA-N
Compound name
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

804.37415 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.38143 276.5
[M+Na]+ 827.36337 280.0
[M-H]- 803.36687 278.8
[M+NH4]+ 822.40797 280.4
[M+K]+ 843.33731 279.2
[M+H-H2O]+ 787.37141 253.1
[M+HCOO]- 849.37235 280.4
[M+CH3COO]- 863.38800 282.8
[M+Na-2H]- 825.34882 299.6
[M]+ 804.37360 324.7
[M]- 804.37470 324.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.