CID 20055435

Ns00011851

Structural Information

Molecular Formula
C19H32N12O7
SMILES
C1CN=C(N[C@@H]1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CN)CO)N)N
InChI
InChI=1S/C19H32N12O7/c20-3-9-14(34)28-10(5-26-19(23)38)15(35)31-12(8-1-2-24-18(22)30-8)17(37)25-4-7(21)13(33)29-11(6-32)16(36)27-9/h5,7-9,11-12,32H,1-4,6,20-21H2,(H,25,37)(H,27,36)(H,28,34)(H,29,33)(H,31,35)(H3,22,24,30)(H3,23,26,38)/b10-5-/t7-,8-,9-,11-,12-/m0/s1
InChIKey
XFGCTBYTRMLWCB-QHTLQTAQSA-N
Compound name
[(Z)-[(3S,9S,12S,15S)-15-amino-9-(aminomethyl)-3-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-12-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

540.2517 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.25898 231.6
[M+Na]+ 563.24092 229.7
[M-H]- 539.24442 213.1
[M+NH4]+ 558.28552 225.6
[M+K]+ 579.21486 218.6
[M+H-H2O]+ 523.24896 203.5
[M+HCOO]- 585.24990 227.3
[M+CH3COO]- 599.26555 231.2
[M+Na-2H]- 561.22637 237.3
[M]+ 540.25115 231.8
[M]- 540.25225 231.8
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.