CID 6481226

Shkrkwlw

Structural Information

Molecular Formula
C55H81N17O10
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@H](CO)N
InChI
InChI=1S/C55H81N17O10/c1-31(2)22-43(51(78)72-46(54(81)82)24-33-27-64-39-15-6-4-13-36(33)39)70-52(79)44(23-32-26-63-38-14-5-3-12-35(32)38)71-50(77)41(17-8-10-20-57)66-49(76)42(18-11-21-62-55(59)60)67-48(75)40(16-7-9-19-56)68-53(80)45(25-34-28-61-30-65-34)69-47(74)37(58)29-73/h3-6,12-15,26-28,30-31,37,40-46,63-64,73H,7-11,16-25,29,56-58H2,1-2H3,(H,61,65)(H,66,76)(H,67,75)(H,68,80)(H,69,74)(H,70,79)(H,71,77)(H,72,78)(H,81,82)(H4,59,60,62)/t37-,40-,41-,42-,43-,44-,45-,46-/m0/s1
InChIKey
XITPBNIHNGIQKZ-DWJOKSQOSA-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]-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

1139.6353 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1140.6426 329.8
[M+Na]+ 1162.6245 324.5
[M-H]- 1138.6280 332.4
[M+NH4]+ 1157.6691 330.2
[M+K]+ 1178.5985 331.9
[M+H-H2O]+ 1122.6326 302.1
[M+HCOO]- 1184.6335 328.2
[M+CH3COO]- 1198.6492 328.6
[M+Na-2H]- 1160.6100 359.2
[M]+ 1139.6348 366.2
[M]- 1139.6358 366.2
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.