CID 6481230

Shkakwlw

Structural Information

Molecular Formula
C52H74N14O10
SMILES
C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@H](CO)N
InChI
InChI=1S/C52H74N14O10/c1-29(2)20-41(49(72)66-44(52(75)76)22-32-25-58-38-15-7-5-13-35(32)38)64-50(73)42(21-31-24-57-37-14-6-4-12-34(31)37)65-48(71)40(17-9-11-19-54)61-45(68)30(3)60-47(70)39(16-8-10-18-53)62-51(74)43(23-33-26-56-28-59-33)63-46(69)36(55)27-67/h4-7,12-15,24-26,28-30,36,39-44,57-58,67H,8-11,16-23,27,53-55H2,1-3H3,(H,56,59)(H,60,70)(H,61,68)(H,62,74)(H,63,69)(H,64,73)(H,65,71)(H,66,72)(H,75,76)/t30-,36-,39-,40-,41-,42-,43-,44-/m0/s1
InChIKey
HPMRHUBRXHXUJQ-AEMKPNOPSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1054.5713 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1055.5786 317.6
[M+Na]+ 1077.5605 314.8
[M-H]- 1053.5640 320.7
[M+NH4]+ 1072.6051 319.2
[M+K]+ 1093.5345 319.7
[M+H-H2O]+ 1037.5686 290.4
[M+HCOO]- 1099.5695 317.7
[M+CH3COO]- 1113.5852 318.7
[M+Na-2H]- 1075.5460 342.7
[M]+ 1054.5708 359.2
[M]- 1054.5718 359.2
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.