CID 90479578

Sulfomycin i

Structural Information

Molecular Formula
C54H52N16O16S2
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)N[C@H](C(=O)N/C(=C\C(C)O)/C6=NC(=C(O6)C)C(=O)NC(C7=NC(=CS7)C(=O)N1)OC)[C@@H](C)O
InChI
InChI=1S/C54H52N16O16S2/c1-12-29-50-68-36(26(9)85-50)47(81)59-23(6)42(76)60-24(7)49-64-32(16-84-49)38-28(13-14-30(61-38)43(77)58-22(5)41(75)57-21(4)40(74)56-20(3)39(55)73)53-65-34(17-87-53)45(79)67-35(25(8)72)46(80)63-31(15-19(2)71)51-69-37(27(10)86-51)48(82)70-52(83-11)54-66-33(18-88-54)44(78)62-29/h12-19,25,35,52,71-72H,3-7H2,1-2,8-11H3,(H2,55,73)(H,56,74)(H,57,75)(H,58,77)(H,59,81)(H,60,76)(H,62,78)(H,63,80)(H,67,79)(H,70,82)/b29-12-,31-15-/t19?,25-,35+,52?/m1/s1
InChIKey
HLGFNEKJPGHMHW-DLHZHWJSSA-N
Compound name
(14S,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-hydroxypropylidene)-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

10
Patents

1244.3188 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1245.3261 259.1
[M+Na]+ 1267.3080 265.1
[M-H]- 1243.3115 253.7
[M+NH4]+ 1262.3526 260.2
[M+K]+ 1283.2820 257.4
[M+H-H2O]+ 1227.3161 239.8
[M+HCOO]- 1289.3170 260.5
[M+CH3COO]- 1303.3327 262.7
[M+Na-2H]- 1265.2935 255.7
[M]+ 1244.3183 289.2
[M]- 1244.3193 289.2
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