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

5
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

patents stripe