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

3
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

patents stripe