CID 10581118

Kasumigamide

Structural Information

Molecular Formula
C40H50N8O9
SMILES
C1=CC=C(C=C1)C[C@H](C(=O)NCCC(=O)N[C@H](CC2=CNC3=CC=CC=C32)[C@H](CC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H]([C@@H](C4=CC=CC=C4)O)C(=O)O)O)O
InChI
InChI=1S/C40H50N8O9/c41-40(42)44-18-9-16-29(37(54)48-35(39(56)57)36(53)25-12-5-2-6-13-25)46-34(52)22-31(49)30(21-26-23-45-28-15-8-7-14-27(26)28)47-33(51)17-19-43-38(55)32(50)20-24-10-3-1-4-11-24/h1-8,10-15,23,29-32,35-36,45,49-50,53H,9,16-22H2,(H,43,55)(H,46,52)(H,47,51)(H,48,54)(H,56,57)(H4,41,42,44)/t29-,30-,31+,32-,35-,36-/m1/s1
InChIKey
WUXSZVRSSSITPJ-LHXUXNRLSA-N
Compound name
(2R,3R)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(3S,4R)-3-hydroxy-4-[3-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]propanoylamino]-5-(1H-indol-3-yl)pentanoyl]amino]pentanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

786.37006 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.37734 268.5
[M+Na]+ 809.35928 269.9
[M-H]- 785.36278 272.5
[M+NH4]+ 804.40388 272.1
[M+K]+ 825.33322 269.4
[M+H-H2O]+ 769.36732 244.5
[M+HCOO]- 831.36826 272.5
[M+CH3COO]- 845.38391 275.1
[M+Na-2H]- 807.34473 299.8
[M]+ 786.36951 312.1
[M]- 786.37061 312.1
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.