CID 5493487

Dtxsid70958721

Structural Information

Molecular Formula
C27H44N10O6
SMILES
CC(C)[C@@H](C(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(CCCN=C(N)N)C=O
InChI
InChI=1S/C27H44N10O6/c1-16(2)21(34-18(15-38)10-6-12-32-25(28)29)23(40)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21,34H,6-7,10-14H2,1-2H3,(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)(H,37,39,40)/t18?,19-,20?,21-/m0/s1
InChIKey
DBEVTVVHDFRYGB-MAHYXTOZSA-N
Compound name
2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methylbutanoyl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.34454 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.351816 244.5
[M+Na]+ 627.333758 242.9
[M-H]- 603.337264 245.7
[M+NH4]+ 622.378363 246.9
[M+K]+ 643.307698 243.8
[M+H-H2O]+ 587.341800 224.5
[M+HCOO]- 649.342741 247.8
[M+CH3COO]- 663.358391 290.4
[M+Na-2H]- 625.319206 284.8
[M]+ 604.34399142 283.9
[M]- 604.34508858 283.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.