CID 489600

Chembl1183050

Structural Information

Molecular Formula
C25H37N6O5S
SMILES
C[S+](C)CC1=C2C=C(C=C1)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCNC(=O)CNC(=O)CNC2=O)N
InChI
InChI=1S/C25H36N6O5S/c1-37(2)15-16-8-9-17-12-18(16)23(34)29-14-22(33)28-13-21(32)27-10-4-3-6-19(26)25(36)31-11-5-7-20(31)24(35)30-17/h8-9,12,19-20H,3-7,10-11,13-15,26H2,1-2H3,(H3-,27,28,29,30,32,33,34,35)/p+1/t19-,20-/m0/s1
InChIKey
DFAHEBZNQSNQIU-PMACEKPBSA-O
Compound name
[(4S,10S)-10-amino-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-24-yl]methyl-dimethylsulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

533.25464 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.26192 221.8
[M+Na]+ 556.24386 222.7
[M-H]- 532.24736 214.0
[M+NH4]+ 551.28846 218.8
[M+K]+ 572.21780 211.1
[M+H-H2O]+ 516.25190 221.7
[M+HCOO]- 578.25284 214.2
[M+CH3COO]- 592.26849 224.0
[M+Na-2H]- 554.22931 216.3
[M]+ 533.25409 206.4
[M]- 533.25519 206.4
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.