CID 121225235

Thioxamycin

Structural Information

Molecular Formula
C52H48N16O15S4
SMILES
CC1C2=NC(=CS2)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)NC(=C)C(=O)O)C5=NC(=CS5)C(=O)N[C@H](C(=O)N[C@H](C6=NC(=CO6)C(=O)NCC7=NC(=CS7)C(=O)N1)CSC)[C@@H](C)O
InChI
InChI=1S/C52H48N16O15S4/c1-19(38(70)55-20(2)41(73)60-25(7)52(80)81)54-39(71)21(3)56-43(75)28-11-10-27-37(62-28)29-13-82-48(64-29)23(5)58-40(72)22(4)57-45(77)32-17-86-50(66-32)24(6)59-44(76)31-16-85-35(61-31)12-53-42(74)30-14-83-49(65-30)34(15-84-9)63-47(79)36(26(8)69)68-46(78)33-18-87-51(27)67-33/h10-11,13-14,16-18,24,26,34,36,69H,1-5,7,12,15H2,6,8-9H3,(H,53,74)(H,54,71)(H,55,70)(H,56,75)(H,57,77)(H,58,72)(H,59,76)(H,60,73)(H,63,79)(H,68,78)(H,80,81)/t24?,26-,34+,36+/m1/s1
InChIKey
GATPMIKWKVOBMF-GZASFEHQSA-N
Compound name
2-[2-[2-[2-[[(14S,17R)-14-[(1R)-1-hydroxyethyl]-31-methyl-38,41-dimethylidene-17-(methylsulfanylmethyl)-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-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-carbonyl]amino]prop-2-enoylamino]prop-2-enoylamino]prop-2-enoylamino]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

52
Patents

1264.2368 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1265.2441 247.8
[M+Na]+ 1287.2260 256.9
[M-H]- 1263.2295 244.5
[M+NH4]+ 1282.2706 250.8
[M+K]+ 1303.2000 247.9
[M+H-H2O]+ 1247.2341 230.0
[M+HCOO]- 1309.2350 251.3
[M+CH3COO]- 1323.2507 253.6
[M+Na-2H]- 1285.2115 246.4
[M]+ 1264.2363 285.1
[M]- 1264.2373 285.1
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