CID 156582736

Deoxykasumigamide

Structural Information

Molecular Formula
C40H50N8O8
SMILES
C1=CC=C(C=C1)C[C@H](C(=O)O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C[C@H]([C@@H](CC2=CNC3=CC=CC=C32)NC(=O)CCNC(=O)[C@@H](CC4=CC=CC=C4)O)O
InChI
InChI=1S/C40H50N8O8/c41-40(42)44-18-9-16-30(37(53)48-32(39(55)56)20-25-10-3-1-4-11-25)46-36(52)23-33(49)31(22-27-24-45-29-15-8-7-14-28(27)29)47-35(51)17-19-43-38(54)34(50)21-26-12-5-2-6-13-26/h1-8,10-15,24,30-34,45,49-50H,9,16-23H2,(H,43,54)(H,46,52)(H,47,51)(H,48,53)(H,55,56)(H4,41,42,44)/t30-,31-,32-,33-,34-/m1/s1
InChIKey
COOJUUSFULEOTE-SLXQPGMDSA-N
Compound name
(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(3R,4R)-3-hydroxy-4-[3-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]propanoylamino]-5-(1H-indol-3-yl)pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

770.3752 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.38248 266.9
[M+Na]+ 793.36442 269.2
[M-H]- 769.36792 270.4
[M+NH4]+ 788.40902 270.7
[M+K]+ 809.33836 268.2
[M+H-H2O]+ 753.37246 243.3
[M+HCOO]- 815.37340 271.1
[M+CH3COO]- 829.38905 273.8
[M+Na-2H]- 791.34987 297.7
[M]+ 770.37465 310.8
[M]- 770.37575 310.8
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.