CID 20055436

Schembl971625

Structural Information

Molecular Formula
C19H32N12O6
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N[C@H](C(=O)NC[C@@H](C(=O)N1)N)[C@@H]2CCN=C(N2)N)CN
InChI
InChI=1S/C19H32N12O6/c1-7-13(32)28-10(4-20)15(34)29-11(6-26-19(23)37)16(35)31-12(9-2-3-24-18(22)30-9)17(36)25-5-8(21)14(33)27-7/h6-10,12H,2-5,20-21H2,1H3,(H,25,36)(H,27,33)(H,28,32)(H,29,34)(H,31,35)(H3,22,24,30)(H3,23,26,37)/b11-6-/t7-,8-,9-,10-,12-/m0/s1
InChIKey
MHBQQDNEPQYCOS-OZTFGJMKSA-N
Compound name
[(Z)-[(3S,9S,12S,15S)-15-amino-9-(aminomethyl)-3-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-12-methyl-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

98
Patents

524.2568 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.26408 232.7
[M+Na]+ 547.24602 231.3
[M-H]- 523.24952 214.4
[M+NH4]+ 542.29062 227.0
[M+K]+ 563.21996 219.5
[M+H-H2O]+ 507.25406 204.6
[M+HCOO]- 569.25500 228.6
[M+CH3COO]- 583.27065 232.5
[M+Na-2H]- 545.23147 238.4
[M]+ 524.25625 234.3
[M]- 524.25735 234.3
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

patents stripe