CID 15958590

(2s)-2-acetamido-6-amino-n-[(1s)-2-[[5-[[(1s)-2-[[5-[[(1s)-2-[[(1s,2s)-1-carbamoyl-2-methyl-butyl]amino]-1-(1h-indol-3-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentyl]amino]-1-(1h-indol-3-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentyl]amino]-1-(1h-indol-3-ylmethyl)-2-oxo-ethyl]hexanamide

Structural Information

Molecular Formula
C57H76N12O8
SMILES
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CCCCNC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)CCCCNC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCCCN)NC(=O)C
InChI
InChI=1S/C57H76N12O8/c1-4-35(2)52(53(59)73)69-57(77)49(31-39-34-64-45-22-10-7-19-42(39)45)67-51(72)25-13-15-27-60-54(74)47(29-37-32-62-43-20-8-5-17-40(37)43)66-50(71)24-12-16-28-61-55(75)48(30-38-33-63-44-21-9-6-18-41(38)44)68-56(76)46(65-36(3)70)23-11-14-26-58/h5-10,17-22,32-35,46-49,52,62-64H,4,11-16,23-31,58H2,1-3H3,(H2,59,73)(H,60,74)(H,61,75)(H,65,70)(H,66,71)(H,67,72)(H,68,76)(H,69,77)/t35-,46-,47-,48-,49-,52-/m0/s1
InChIKey
PQAAIDVGVXBRQZ-CSYHORATSA-N
Compound name
(2S)-2-acetamido-6-amino-N-[(2S)-1-[[5-[[(2S)-1-[[5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1056.591 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1057.5983 314.2
[M+Na]+ 1079.5802 316.3
[M-H]- 1055.5837 318.9
[M+NH4]+ 1074.6248 318.2
[M+K]+ 1095.5542 319.2
[M+H-H2O]+ 1039.5883 289.0
[M+HCOO]- 1101.5892 317.0
[M+CH3COO]- 1115.6049 318.2
[M+Na-2H]- 1077.5657 339.4
[M]+ 1056.5905 363.6
[M]- 1056.5915 363.6
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.