CID 46241486

99mtc-mip-1404

Structural Information

Molecular Formula
C37H50N10O20
SMILES
C1=CN(C(=N1)CN(CCCC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC2=NC=CN2CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C37H50N10O20/c48-26(6-4-22(35(63)64)41-37(67)42-23(36(65)66)5-7-29(51)52)40-21(34(61)62)3-1-2-10-43(13-24-38-8-11-44(24)15-27(49)46(17-30(53)54)18-31(55)56)14-25-39-9-12-45(25)16-28(50)47(19-32(57)58)20-33(59)60/h8-9,11-12,21-23H,1-7,10,13-20H2,(H,40,48)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,41,42,67)/t21-,22-,23-/m0/s1
InChIKey
FIHVIDKDARACGD-VABKMULXSA-N
Compound name
(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

12
References

79
Patents

954.3203 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.32758 286.1
[M+Na]+ 977.30952 277.2
[M-H]- 953.31302 288.8
[M+NH4]+ 972.35412 284.6
[M+K]+ 993.28346 275.7
[M+H-H2O]+ 937.31756 260.9
[M+HCOO]- 999.31850 284.4
[M+CH3COO]- 1013.3342 286.6
[M+Na-2H]- 975.29497 306.4
[M]+ 954.31975 307.3
[M]- 954.32085 307.3
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