CID 25244732

15,173-seco-f430-173-acid

Structural Information

Molecular Formula
C42H54N6O14
SMILES
C[C@@]12CC(=O)N[C@@]13C[C@H]4[C@H]([C@](C(=N4)CC5[C@H](C(C(=N5)/C=C\6/[C@H]([C@@H](C(=N6)C=C([C@H]2CCC(=O)O)N3)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)(C)CC(=O)N)CCC(=O)O
InChI
InChI=1S/C42H54N6O14/c1-40(17-32(43)49)23(5-9-36(55)56)30-16-42-41(2,18-33(50)48-42)24(6-10-37(57)58)29(47-42)14-27-21(11-38(59)60)19(3-7-34(51)52)25(44-27)13-26-20(4-8-35(53)54)22(12-39(61)62)28(45-26)15-31(40)46-30/h13-14,19-24,28,30,47H,3-12,15-18H2,1-2H3,(H2,43,49)(H,48,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b25-13-,29-14?/t19-,20?,21-,22-,23+,24+,28?,30-,40-,41-,42-/m0/s1
InChIKey
LNNJOXCRATZDON-SHZMJRQVSA-N
Compound name
3-[(1S,3S,4S,5S,9S,12Z,14S,15S,19S,20S)-5-(2-amino-2-oxoethyl)-4,14,19-tris(2-carboxyethyl)-9,15-bis(carboxymethyl)-5,20-dimethyl-22-oxo-23,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.01,20]heptacosa-6(27),11(26),12,16(25),17-pentaen-10-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

866.3698 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.37708 282.8
[M+Na]+ 889.35902 288.6
[M+NH4]+ 884.40362 286.6
[M+K]+ 905.33296 286.6
[M-H]- 865.36252 282.2
[M+Na-2H]- 887.34447 280.8
[M]+ 866.36925 285.4
[M]- 866.37035 285.4
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

No patent data available for this compound.