CID 470806

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

Structural Information

Molecular Formula
C47H62N10O7
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)[C@H]([C@@H](C)CC)NC(=O)C3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C47H62N10O7/c1-4-6-15-35(54-46(64)41(28(3)5-2)57-45(63)37-21-20-31-13-9-10-16-34(31)53-37)39(58)27-33(26-29-18-19-30-12-7-8-14-32(30)25-29)43(61)56-38(22-23-40(48)59)44(62)55-36(42(49)60)17-11-24-52-47(50)51/h7-10,12-14,16,18-21,25,28,33,35-36,38,41H,4-6,11,15,17,22-24,26-27H2,1-3H3,(H2,48,59)(H2,49,60)(H,54,64)(H,55,62)(H,56,61)(H,57,63)(H4,50,51,52)/t28-,33?,35-,36-,38-,41-/m0/s1
InChIKey
DFBBVOIMGQFSPU-YRDCDYEKSA-N
Compound name
(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(5S)-5-[[(2S,3S)-3-methyl-2-(quinoline-2-carbonylamino)pentanoyl]amino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

878.4803 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.48758 290.3
[M+Na]+ 901.46952 290.9
[M-H]- 877.47302 294.8
[M+NH4]+ 896.51412 294.0
[M+K]+ 917.44346 286.1
[M+H-H2O]+ 861.47756 266.9
[M+HCOO]- 923.47850 293.9
[M+CH3COO]- 937.49415 296.0
[M+Na-2H]- 899.45497 329.3
[M]+ 878.47975 341.4
[M]- 878.48085 341.4
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.