CID 6481228

Sakrkwlw

Structural Information

Molecular Formula
C52H79N15O10
SMILES
C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)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](CO)N
InChI
InChI=1S/C52H79N15O10/c1-29(2)23-41(49(74)67-43(51(76)77)25-32-27-60-37-16-7-5-14-34(32)37)65-50(75)42(24-31-26-59-36-15-6-4-13-33(31)36)66-48(73)39(18-9-11-21-54)63-47(72)40(19-12-22-58-52(56)57)64-46(71)38(17-8-10-20-53)62-44(69)30(3)61-45(70)35(55)28-68/h4-7,13-16,26-27,29-30,35,38-43,59-60,68H,8-12,17-25,28,53-55H2,1-3H3,(H,61,70)(H,62,69)(H,63,72)(H,64,71)(H,65,75)(H,66,73)(H,67,74)(H,76,77)(H4,56,57,58)/t30-,35-,38-,39-,40-,41-,42-,43-/m0/s1
InChIKey
CWDKTEOFJDSWRM-FDIJWAKPSA-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]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]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

1073.6134 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1074.6207 323.7
[M+Na]+ 1096.6026 318.1
[M-H]- 1072.6061 328.3
[M+NH4]+ 1091.6472 324.8
[M+K]+ 1112.5766 324.5
[M+H-H2O]+ 1056.6107 297.4
[M+HCOO]- 1118.6116 323.1
[M+CH3COO]- 1132.6273 323.9
[M+Na-2H]- 1094.5881 360.2
[M]+ 1073.6129 361.9
[M]- 1073.6139 361.9
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.