CID 10257132

Didmolamide b

Structural Information

Molecular Formula
C25H28N6O5S2
SMILES
C[C@H]1C2=NC(=CS2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC4=CC=CC=C4)C
InChI
InChI=1S/C25H28N6O5S2/c1-12-24-30-18(11-38-24)22(35)28-16(9-15-7-5-4-6-8-15)20(33)31-19(14(3)32)23(36)27-13(2)25-29-17(10-37-25)21(34)26-12/h4-8,10-14,16,19,32H,9H2,1-3H3,(H,26,34)(H,27,36)(H,28,35)(H,31,33)/t12-,13-,14+,16-,19-/m0/s1
InChIKey
ARCFFCLBNNIVPM-MABMQTIPSA-N
Compound name
(4S,11S,14S,17S)-11-benzyl-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

556.15625 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.16353 220.2
[M+Na]+ 579.14547 227.7
[M-H]- 555.14897 214.4
[M+NH4]+ 574.19007 219.5
[M+K]+ 595.11941 221.0
[M+H-H2O]+ 539.15351 221.2
[M+HCOO]- 601.15445 213.6
[M+CH3COO]- 615.17010 222.4
[M+Na-2H]- 577.13092 213.8
[M]+ 556.15570 217.9
[M]- 556.15680 217.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.