CID 149084

Bistratamide a

Structural Information

Molecular Formula
C27H34N6O4S2
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)CC5=CC=CC=C5)C
InChI
InChI=1S/C27H34N6O4S2/c1-13(2)20-25-33-21(15(4)37-25)24(36)28-14(3)26-30-18(11-38-26)22(34)29-17(10-16-8-6-5-7-9-16)27-31-19(12-39-27)23(35)32-20/h5-9,13-15,17-21H,10-12H2,1-4H3,(H,28,36)(H,29,34)(H,32,35)/t14-,15+,17-,18?,19?,20-,21-/m0/s1
InChIKey
WNSIWZVQPOAVNY-XKYJWWAMSA-N
Compound name
(4S,7R,8S,11S,18S)-18-benzyl-7,11-dimethyl-4-propan-2-yl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),19(22)-triene-2,9,16-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

570.2083 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.21558 221.5
[M+Na]+ 593.19752 228.1
[M-H]- 569.20102 218.0
[M+NH4]+ 588.24212 224.0
[M+K]+ 609.17146 225.2
[M+H-H2O]+ 553.20556 224.2
[M+HCOO]- 615.20650 213.3
[M+CH3COO]- 629.22215 224.2
[M+Na-2H]- 591.18297 212.1
[M]+ 570.20775 221.3
[M]- 570.20885 221.3
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