CID 470807

Qua-nle.psi.[coch2]-(d or l)-2-nal-gln-arg-nh2

Structural Information

Molecular Formula
C41H51N9O6
SMILES
CCCC[C@@H](C(=O)CC(CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C41H51N9O6/c1-2-3-12-31(48-39(55)33-18-17-27-10-6-7-13-30(27)47-33)35(51)24-29(23-25-15-16-26-9-4-5-11-28(26)22-25)38(54)50-34(19-20-36(42)52)40(56)49-32(37(43)53)14-8-21-46-41(44)45/h4-7,9-11,13,15-18,22,29,31-32,34H,2-3,8,12,14,19-21,23-24H2,1H3,(H2,42,52)(H2,43,53)(H,48,55)(H,49,56)(H,50,54)(H4,44,45,46)/t29?,31-,32-,34-/m0/s1
InChIKey
VJQLPZADNHFAFI-KYDACRAMSA-N
Compound name
(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(5S)-2-(naphthalen-2-ylmethyl)-4-oxo-5-(quinoline-2-carbonylamino)nonanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

765.39624 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.40352 268.5
[M+Na]+ 788.38546 270.8
[M-H]- 764.38896 271.1
[M+NH4]+ 783.43006 272.3
[M+K]+ 804.35940 266.1
[M+H-H2O]+ 748.39350 246.4
[M+HCOO]- 810.39444 272.8
[M+CH3COO]- 824.41009 315.5
[M+Na-2H]- 786.37091 304.1
[M]+ 765.39569 317.0
[M]- 765.39679 317.0
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.