CID 168010368

Arthrospiramide b

Structural Information

Molecular Formula
C44H61N9O7S3
SMILES
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCCC2C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C(=O)NCC(=O)N1)CC5=CC=CC=C5)CCSC)CC(C)C)C(C)C
InChI
InChI=1S/C44H61N9O7S3/c1-24(2)18-29-39(57)52-36(26(5)6)41(59)48-30(19-25(3)4)38(56)47-28(15-17-61-7)44(60)53-16-11-14-34(53)43-51-33(23-63-43)40(58)49-31(20-27-12-9-8-10-13-27)42-50-32(22-62-42)37(55)45-21-35(54)46-29/h8-10,12-13,22-26,28-31,34,36H,11,14-21H2,1-7H3,(H,45,55)(H,46,54)(H,47,56)(H,48,59)(H,49,58)(H,52,57)/t28-,29-,30-,31?,34?,36-/m0/s1
InChIKey
SVOJYSSWZIZZFE-WNMQVPGQSA-N
Compound name
(8S,11S,14S,17S)-27-benzyl-11,17-bis(2-methylpropyl)-8-(2-methylsulfanylethyl)-14-propan-2-yl-25,32-dithia-6,9,12,15,18,21,28,33,34-nonazatetracyclo[28.2.1.123,26.02,6]tetratriaconta-1(33),23,26(34),30-tetraene-7,10,13,16,19,22,29-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

923.3856 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.39288 257.9
[M+Na]+ 946.37482 269.2
[M-H]- 922.37832 249.5
[M+NH4]+ 941.41942 258.7
[M+K]+ 962.34876 250.9
[M+H-H2O]+ 906.38286 232.4
[M+HCOO]- 968.38380 259.7
[M+CH3COO]- 982.39945 262.6
[M+Na-2H]- 944.36027 247.9
[M]+ 923.38505 280.6
[M]- 923.38615 280.6
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.