CID 21587369

Nosiheptide

Structural Information

Molecular Formula
C51H43N13O12S6
SMILES
C/C=C\1/C2=NC(=CS2)C(=O)N[C@H]3C[C@@H](C(=O)OCC4=C5C(=C(C(=O)SC[C@@H](C6=NC(=CS6)C7=NC(=C(C=C7C8=NC(=CS8)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)O)C9=NC(=CS9)C(=O)NC(=C)C(=O)N)NC(=O)C1=CSC3=N1)NC5=CC=C4)C)O
InChI
InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/b23-5-/t20-,25+,31+,33+,36+/m1/s1
InChIKey
OQAOHXRUMXWDLQ-ATVZKCIHSA-N
Compound name
N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(1S,18S,21Z,28S,30S)-21-ethylidene-9,30-dihydroxy-18-[(1R)-1-hydroxyethyl]-40-methyl-16,19,26,31,42,46-hexaoxo-32-oxa-3,13,23,43,49-pentathia-7,17,20,27,45,51,52,53,54,55-decazanonacyclo[26.16.6.12,5.112,15.122,25.138,41.147,50.06,11.034,39]pentapentaconta-2(55),4,6,8,10,12(54),14,22(53),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

71
References

96
Patents

1221.1478 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1222.1551 321.6
[M+Na]+ 1244.1370 331.6
[M+NH4]+ 1239.1816 327.0
[M+K]+ 1260.1110 328.8
[M-H]- 1220.1405 325.0
[M+Na-2H]- 1242.1225 327.7
[M]+ 1221.1473 326.6
[M]- 1221.1483 326.6
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