CID 9940787

Argyrin b

Structural Information

Molecular Formula
C41H46N10O8S
SMILES
CC[C@@H]1C(=O)NC(=C)C(=O)N(CC(=O)N[C@@H](C2=NC(=CS2)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC3=CNC4=C3C(=CC=C4)OC)CC5=CNC6=CC=CC=C65)C)C
InChI
InChI=1S/C41H46N10O8S/c1-6-26-37(55)46-22(3)41(58)51(4)19-34(53)45-21(2)40-50-31(20-60-40)39(57)49-30(14-23-16-42-27-11-8-7-10-25(23)27)38(56)48-29(36(54)44-18-33(52)47-26)15-24-17-43-28-12-9-13-32(59-5)35(24)28/h7-13,16-17,20-21,26,29-30,42-43H,3,6,14-15,18-19H2,1-2,4-5H3,(H,44,54)(H,45,53)(H,46,55)(H,47,52)(H,48,56)(H,49,57)/t21-,26-,29+,30+/m1/s1
InChIKey
OVJDNZFLEREPKG-VPMCBBNJSA-N
Compound name
(4S,7S,13R,22R)-13-ethyl-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

293
Patents

838.3221 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.32938 285.8
[M+Na]+ 861.31132 293.4
[M+NH4]+ 856.35592 289.4
[M+K]+ 877.28526 291.4
[M-H]- 837.31482 285.0
[M+Na-2H]- 859.29677 288.0
[M]+ 838.32155 288.2
[M]- 838.32265 288.2
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