CID 474469

Qui-thr-ile-nle.psi.[coch2]-(d or l)-nle-gln-arg-nh2

Structural Information

Molecular Formula
C43H68N12O9
SMILES
CCCC[C@@H](C(=O)CC(CCCC)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)[C@H]([C@@H](C)O)NC(=O)C1=NC2=CC=CC=C2N=C1
InChI
InChI=1S/C43H68N12O9/c1-6-9-14-26(38(60)53-31(19-20-34(44)58)39(61)52-30(37(45)59)18-13-21-48-43(46)47)22-33(57)29(15-10-7-2)51-41(63)35(24(4)8-3)54-42(64)36(25(5)56)55-40(62)32-23-49-27-16-11-12-17-28(27)50-32/h11-12,16-17,23-26,29-31,35-36,56H,6-10,13-15,18-22H2,1-5H3,(H2,44,58)(H2,45,59)(H,51,63)(H,52,61)(H,53,60)(H,54,64)(H,55,62)(H4,46,47,48)/t24-,25+,26?,29-,30-,31-,35-,36-/m0/s1
InChIKey
HMVUNWJJCKDLKV-VHFHFNOHSA-N
Compound name
(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(5S)-2-butyl-5-[[(2S,3S)-2-[[(2S,3R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-3-methylpentanoyl]amino]-4-oxononanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

896.5232 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.53048 295.8
[M+Na]+ 919.51242 290.5
[M-H]- 895.51592 298.3
[M+NH4]+ 914.55702 296.7
[M+K]+ 935.48636 287.0
[M+H-H2O]+ 879.52046 271.6
[M+HCOO]- 941.52140 296.2
[M+CH3COO]- 955.53705 298.1
[M+Na-2H]- 917.49787 334.7
[M]+ 896.52265 336.4
[M]- 896.52375 336.4
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.