CID 5480309

Rawvawknr

Structural Information

Molecular Formula
C55H83N19O11
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C55H83N19O11/c1-28(2)44(74-51(82)41(24-32-27-66-37-17-8-6-14-34(32)37)72-45(76)29(3)67-47(78)35(57)15-11-21-63-54(59)60)52(83)68-30(4)46(77)71-40(23-31-26-65-36-16-7-5-13-33(31)36)49(80)69-38(18-9-10-20-56)48(79)73-42(25-43(58)75)50(81)70-39(53(84)85)19-12-22-64-55(61)62/h5-8,13-14,16-17,26-30,35,38-42,44,65-66H,9-12,15,18-25,56-57H2,1-4H3,(H2,58,75)(H,67,78)(H,68,83)(H,69,80)(H,70,81)(H,71,77)(H,72,76)(H,73,79)(H,74,82)(H,84,85)(H4,59,60,63)(H4,61,62,64)/t29-,30-,35-,38-,39-,40-,41-,42-,44-/m0/s1
InChIKey
YMAJBYVTCZUSKC-KUPYKXMBSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1185.652 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1186.6593 335.8
[M+Na]+ 1208.6412 325.7
[M-H]- 1184.6447 340.8
[M+NH4]+ 1203.6858 334.8
[M+K]+ 1224.6152 334.0
[M+H-H2O]+ 1168.6493 308.4
[M+HCOO]- 1230.6502 332.4
[M+CH3COO]- 1244.6659 332.5
[M+Na-2H]- 1206.6267 376.1
[M]+ 1185.6515 363.5
[M]- 1185.6525 363.5
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.