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 274.7
[M+Na]+ 889.35902 277.4
[M-H]- 865.36252 271.4
[M+NH4]+ 884.40362 274.4
[M+K]+ 905.33296 274.3
[M+H-H2O]+ 849.36706 252.0
[M+HCOO]- 911.36800 274.9
[M+CH3COO]- 925.38365 277.5
[M+Na-2H]- 887.34447 265.7
[M]+ 866.36925 284.3
[M]- 866.37035 284.3
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.