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 256.7
[M+Na]+ 1253.2924 262.9
[M-H]- 1229.2959 250.7
[M+NH4]+ 1248.3370 257.7
[M+K]+ 1269.2664 255.4
[M+H-H2O]+ 1213.3005 237.6
[M+HCOO]- 1275.3014 258.1
[M+CH3COO]- 1289.3171 260.4
[M+Na-2H]- 1251.2779 252.3
[M]+ 1230.3027 285.6
[M]- 1230.3037 285.6
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

patents stripe