CID 71598221

Wfrkqlkw

Structural Information

Molecular Formula
C60H86N16O10
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)N
InChI
InChI=1S/C60H86N16O10/c1-35(2)29-48(57(83)71-45(22-11-13-27-62)55(81)76-50(59(85)86)32-38-34-69-43-20-9-7-18-40(38)43)75-56(82)47(24-25-51(64)77)73-53(79)44(21-10-12-26-61)70-54(80)46(23-14-28-67-60(65)66)72-58(84)49(30-36-15-4-3-5-16-36)74-52(78)41(63)31-37-33-68-42-19-8-6-17-39(37)42/h3-9,15-20,33-35,41,44-50,68-69H,10-14,21-32,61-63H2,1-2H3,(H2,64,77)(H,70,80)(H,71,83)(H,72,84)(H,73,79)(H,74,78)(H,75,82)(H,76,81)(H,85,86)(H4,65,66,67)/t41-,44-,45-,46-,47-,48-,49-,50-/m0/s1
InChIKey
GCYMTGBQXRJOIQ-UQBGJZIZSA-N
Compound name
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1190.6713 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1191.6786 336.9
[M+Na]+ 1213.6605 331.7
[M-H]- 1189.6640 342.7
[M+NH4]+ 1208.7051 338.3
[M+K]+ 1229.6345 337.5
[M+H-H2O]+ 1173.6686 309.2
[M+HCOO]- 1235.6695 336.1
[M+CH3COO]- 1249.6852 336.4
[M+Na-2H]- 1211.6460 375.5
[M]+ 1190.6708 376.3
[M]- 1190.6718 376.3
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.