CID 637220

Bistratamide e

Structural Information

Molecular Formula
C25H34N6O4S2
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)C(C)C)C(C)C)C(C)C
InChI
InChI=1S/C25H34N6O4S2/c1-10(2)16-23-31-19(13(7)35-23)22(34)30-18(12(5)6)25-27-15(9-37-25)21(33)29-17(11(3)4)24-26-14(8-36-24)20(32)28-16/h8-13,16-19H,1-7H3,(H,28,32)(H,29,33)(H,30,34)/t13-,16+,17+,18+,19+/m1/s1
InChIKey
USFFWHGVKNECEY-RUZYHRDJSA-N
Compound name
(4S,7R,8S,11S,18S)-7-methyl-4,11,18-tri(propan-2-yl)-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

0
Patents

546.2083 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.21558 222.4
[M+Na]+ 569.19752 230.3
[M-H]- 545.20102 217.1
[M+NH4]+ 564.24212 226.4
[M+K]+ 585.17146 228.3
[M+H-H2O]+ 529.20556 226.4
[M+HCOO]- 591.20650 215.0
[M+CH3COO]- 605.22215 225.9
[M+Na-2H]- 567.18297 212.8
[M]+ 546.20775 226.5
[M]- 546.20885 226.5
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.