CID 11693501

169528-11-4

Structural Information

Molecular Formula
C42H71N9O6
SMILES
CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC[C@H](CCCCN)N
InChI
InChI=1S/C42H71N9O6/c1-7-57-41(56)34(23-27(2)3)49-39(54)36(42(4,5)6)50-37(52)33(24-28-25-46-31-17-9-8-16-30(28)31)48-38(53)35-19-14-22-51(35)40(55)32(18-11-13-21-44)47-26-29(45)15-10-12-20-43/h8-9,16-17,25,27,29,32-36,46-47H,7,10-15,18-24,26,43-45H2,1-6H3,(H,48,53)(H,49,54)(H,50,52)/t29-,32-,33-,34-,35-,36+/m0/s1
InChIKey
LVROVYGTQUFAMB-IDESOYSGSA-N
Compound name
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

35
References

0
Patents

797.55273 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.56001 278.3
[M+Na]+ 820.54195 280.0
[M-H]- 796.54545 280.1
[M+NH4]+ 815.58655 281.2
[M+K]+ 836.51589 280.2
[M+H-H2O]+ 780.54999 255.6
[M+HCOO]- 842.55093 281.3
[M+CH3COO]- 856.56658 313.8
[M+Na-2H]- 818.52740 304.8
[M]+ 797.55218 316.7
[M]- 797.55328 316.7
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.