CID 16074158

Nl9-6

Structural Information

Molecular Formula
C33H52N10O7
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N
InChI
InChI=1S/C33H52N10O7/c1-4-18(2)28(33(50)42-25(11-7-8-14-34)32(49)41-24(29(37)46)12-13-26(36)44)43-27(45)17-39-30(47)19(3)40-31(48)22(35)15-20-16-38-23-10-6-5-9-21(20)23/h5-6,9-10,16,18-19,22,24-25,28,38H,4,7-8,11-15,17,34-35H2,1-3H3,(H2,36,44)(H2,37,46)(H,39,47)(H,40,48)(H,41,49)(H,42,50)(H,43,45)/t18?,19-,22-,24-,25-,28-/m0/s1
InChIKey
MDGFODBLNHDNRA-VFCIWULSSA-N
Compound name
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

700.40204 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.40932 261.6
[M+Na]+ 723.39126 260.2
[M-H]- 699.39476 264.1
[M+NH4]+ 718.43586 264.3
[M+K]+ 739.36520 262.2
[M+H-H2O]+ 683.39930 240.1
[M+HCOO]- 745.40024 264.6
[M+CH3COO]- 759.41589 267.4
[M+Na-2H]- 721.37671 296.3
[M]+ 700.40149 303.4
[M]- 700.40259 303.4
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.