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]+ 605.35182 244.5
[M+Na]+ 627.33376 242.9
[M-H]- 603.33726 245.7
[M+NH4]+ 622.37836 246.9
[M+K]+ 643.30770 243.8
[M+H-H2O]+ 587.34180 224.5
[M+HCOO]- 649.34274 247.8
[M+CH3COO]- 663.35839 290.4
[M+Na-2H]- 625.31921 284.8
[M]+ 604.34399 283.9
[M]- 604.34509 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.