CID 16132165

Sulfomycin iii

Structural Information

Molecular Formula
C53H50N16O16S2
SMILES
C/C=C\1/C2=NC(=C(O2)C)C(=O)NC(=C)C(=O)NC(=C)C3=NC(=CO3)C4=C(C=CC(=N4)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C5=NC(=CS5)C(=O)NC(C(=O)N/C(=C\CO)/C6=NC(=C(O6)C)C(=O)NC(C7=NC(=CS7)C(=O)N1)OC)[C@@H](C)O
InChI
InChI=1S/C53H50N16O16S2/c1-11-28-49-67-35(25(8)84-49)46(80)58-22(5)41(75)59-23(6)48-63-31(16-83-48)37-27(12-13-29(60-37)42(76)57-21(4)40(74)56-20(3)39(73)55-19(2)38(54)72)52-64-33(17-86-52)44(78)66-34(24(7)71)45(79)62-30(14-15-70)50-68-36(26(9)85-50)47(81)69-51(82-10)53-65-32(18-87-53)43(77)61-28/h11-14,16-18,24,34,51,70-71H,2-6,15H2,1,7-10H3,(H2,54,72)(H,55,73)(H,56,74)(H,57,76)(H,58,80)(H,59,75)(H,61,77)(H,62,79)(H,66,78)(H,69,81)/b28-11-,30-14-/t24-,34?,51?/m1/s1
InChIKey
KTTCPCJHFLBGGO-XEEHAJQZSA-N
Compound name
(17Z,31Z)-N-[3-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]amino]-3-oxoprop-1-en-2-yl]-31-ethylidene-14-[(1R)-1-hydroxyethyl]-17-(2-hydroxyethylidene)-24-methoxy-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

1230.3032 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1231.3105 326.7
[M+Na]+ 1253.2924 338.4
[M+NH4]+ 1248.3370 334.9
[M+K]+ 1269.2664 334.9
[M-H]- 1229.2959 332.4
[M+Na-2H]- 1251.2779 335.1
[M]+ 1230.3027 334.4
[M]- 1230.3037 334.4
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

patents stripe