CID 156596375

Fosgonimeton

Structural Information

Molecular Formula
C27H45N4O8P
SMILES
CCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)OP(=O)(O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCCCCCC(=O)N
InChI
InChI=1S/C27H45N4O8P/c1-4-6-8-12-24(33)30-22(18-20-13-15-21(16-14-20)39-40(36,37)38)26(34)31-25(19(3)5-2)27(35)29-17-10-7-9-11-23(28)32/h13-16,19,22,25H,4-12,17-18H2,1-3H3,(H2,28,32)(H,29,35)(H,30,33)(H,31,34)(H2,36,37,38)/t19-,22-,25-/m0/s1
InChIKey
MBYDCPOKVKDSFD-JTJYXVOQSA-N
Compound name
[4-[(2S)-3-[[(2S,3S)-1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

51
Patents

584.2975 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.30478 222.0
[M+Na]+ 607.28672 233.9
[M-H]- 583.29022 231.6
[M+NH4]+ 602.33132 228.6
[M+K]+ 623.26066 225.6
[M+H-H2O]+ 567.29476 213.3
[M+HCOO]- 629.29570 216.7
[M+CH3COO]- 643.31135 266.0
[M+Na-2H]- 605.27217 210.3
[M]+ 584.29695 210.7
[M]- 584.29805 210.7
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

patents stripe