CID 15958592

8-[[(2s)-2-[8-[[(2s)-2-[[(2s)-2-acetamido-6-amino-hexanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]octanoylamino]-3-(1h-indol-3-yl)propanoyl]amino]-n-[(1s)-2-[[(1s,2s)-1-carbamoyl-2-methyl-butyl]amino]-1-(1h-indol-3-ylmethyl)-2-oxo-ethyl]octanamide

Structural Information

Molecular Formula
C63H88N12O8
SMILES
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CCCCCCCNC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)CCCCCCCNC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCCCN)NC(=O)C
InChI
InChI=1S/C63H88N12O8/c1-4-41(2)58(59(65)79)75-63(83)55(37-45-40-70-51-28-18-15-25-48(45)51)73-57(78)31-12-8-6-9-21-33-66-60(80)53(35-43-38-68-49-26-16-13-23-46(43)49)72-56(77)30-11-7-5-10-22-34-67-61(81)54(36-44-39-69-50-27-17-14-24-47(44)50)74-62(82)52(71-42(3)76)29-19-20-32-64/h13-18,23-28,38-41,52-55,58,68-70H,4-12,19-22,29-37,64H2,1-3H3,(H2,65,79)(H,66,80)(H,67,81)(H,71,76)(H,72,77)(H,73,78)(H,74,82)(H,75,83)/t41-,52-,53-,54-,55-,58-/m0/s1
InChIKey
ONOAKGAVTUUEFN-PSXUUFBISA-N
Compound name
8-[[(2S)-2-[8-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]octanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1140.6848 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1141.6921 329.3
[M+Na]+ 1163.6740 331.5
[M-H]- 1139.6775 334.1
[M+NH4]+ 1158.7186 333.2
[M+K]+ 1179.6480 333.5
[M+H-H2O]+ 1123.6821 303.7
[M+HCOO]- 1185.6830 331.7
[M+CH3COO]- 1199.6987 332.5
[M+Na-2H]- 1161.6595 355.0
[M]+ 1140.6843 378.1
[M]- 1140.6853 378.1
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.