CID 10256715

Didmolamide a

Structural Information

Molecular Formula
C25H26N6O4S2
SMILES
C[C@@H]1[C@H]2C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C(=O)N[C@H](C(=N2)O1)CC5=CC=CC=C5)C)C
InChI
InChI=1S/C25H26N6O4S2/c1-12-24-30-18(11-37-24)21(33)28-16(9-15-7-5-4-6-8-15)23-31-19(14(3)35-23)22(34)27-13(2)25-29-17(10-36-25)20(32)26-12/h4-8,10-14,16,19H,9H2,1-3H3,(H,26,32)(H,27,34)(H,28,33)/t12-,13-,14+,16-,19-/m0/s1
InChIKey
QCYRITGWCJOIEV-MABMQTIPSA-N
Compound name
(4S,7R,8S,11S,18S)-4-benzyl-7,11,18-trimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

538.1457 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.15298 213.5
[M+Na]+ 561.13492 224.4
[M-H]- 537.13842 211.9
[M+NH4]+ 556.17952 217.7
[M+K]+ 577.10886 220.6
[M+H-H2O]+ 521.14296 216.0
[M+HCOO]- 583.14390 211.0
[M+CH3COO]- 597.15955 218.6
[M+Na-2H]- 559.12037 207.5
[M]+ 538.14515 216.9
[M]- 538.14625 216.9
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

patents stripe