CID 449521

128657-47-6

Structural Information

Molecular Formula
C35H67N11O8
SMILES
CCCC[C@@H](CN[C@@H](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)C
InChI
InChI=1S/C35H67N11O8/c1-7-10-13-23(43-33(53)28(20(4)9-3)46-34(54)29(21(5)47)42-22(6)48)19-41-25(14-11-8-2)31(51)45-26(16-17-27(36)49)32(52)44-24(30(37)50)15-12-18-40-35(38)39/h20-21,23-26,28-29,41,47H,7-19H2,1-6H3,(H2,36,49)(H2,37,50)(H,42,48)(H,43,53)(H,44,52)(H,45,51)(H,46,54)(H4,38,39,40)/t20-,21+,23-,24-,25-,26-,28-,29-/m0/s1
InChIKey
MQPXOVRKKPPKFZ-QYKDHROSSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]hexyl]amino]hexanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

275
Patents

769.5174 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.52468 276.0
[M+Na]+ 792.50662 270.4
[M-H]- 768.51012 279.3
[M+NH4]+ 787.55122 277.3
[M+K]+ 808.48056 271.0
[M+H-H2O]+ 752.51466 255.1
[M+HCOO]- 814.51560 277.4
[M+CH3COO]- 828.53125 321.7
[M+Na-2H]- 790.49207 320.2
[M]+ 769.51685 313.7
[M]- 769.51795 313.7
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