CID 485336

H-c-k-f-w-v

Structural Information

Molecular Formula
C40H54N10O6S
SMILES
CC(C)[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
InChI
InChI=1S/C40H54N10O6S/c1-24(2)34(21-51)49-39(55)33(17-26-19-44-30-13-7-6-12-28(26)30)48-38(54)32(16-25-10-4-3-5-11-25)47-37(53)31(14-8-9-15-41)46-40(56)35(22-57)50-36(52)29(42)18-27-20-43-23-45-27/h3-7,10-13,19-21,23-24,29,31-35,44,57H,8-9,14-18,22,41-42H2,1-2H3,(H,43,45)(H,46,56)(H,47,53)(H,48,54)(H,49,55)(H,50,52)/t29-,31-,32-,33-,34+,35-/m0/s1
InChIKey
HLZOIGQLCIPGDG-JVQWXWEVSA-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)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-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

802.39484 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.40212 277.6
[M+Na]+ 825.38406 281.8
[M-H]- 801.38756 280.2
[M+NH4]+ 820.42866 281.9
[M+K]+ 841.35800 280.2
[M+H-H2O]+ 785.39210 254.4
[M+HCOO]- 847.39304 281.9
[M+CH3COO]- 861.40869 284.2
[M+Na-2H]- 823.36951 301.1
[M]+ 802.39429 327.7
[M]- 802.39539 327.7
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.