CID 6444221

Janthinocin a

Structural Information

Molecular Formula
C57H84N12O16
SMILES
CCC(C)C(C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)/C(=C/C)/NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)O)CO)C(C(C)C)O)CO)C(C2=CNC3=CC=CC=C32)O)CCCN)CC4=CC=CC=C4)C(C)C)N
InChI
InChI=1S/C57H84N12O16/c1-9-29(7)40(59)52(79)69-44-47(28(5)6)85-57(84)37(23-31-17-12-11-13-18-31)63-49(76)36(21-16-22-58)62-55(82)43(46(74)33-24-60-35-20-15-14-19-32(33)35)68-50(77)38(25-70)64-48(75)34(10-2)61-54(81)42(45(73)27(3)4)67-51(78)39(26-71)65-53(80)41(30(8)72)66-56(44)83/h10-15,17-20,24,27-30,36-47,60,70-74H,9,16,21-23,25-26,58-59H2,1-8H3,(H,61,81)(H,62,82)(H,63,76)(H,64,75)(H,65,80)(H,66,83)(H,67,78)(H,68,77)(H,69,79)/b34-10-
InChIKey
OLHPIHADOUWWTO-FWBDCHAOSA-N
Compound name
2-amino-N-[(15Z)-6-(3-aminopropyl)-3-benzyl-15-ethylidene-24-(1-hydroxyethyl)-9-[hydroxy(1H-indol-3-yl)methyl]-12,21-bis(hydroxymethyl)-18-(1-hydroxy-2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1192.6128 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1193.6201 313.8
[M+Na]+ 1215.6020 312.9
[M-H]- 1191.6055 305.4
[M+NH4]+ 1210.6466 309.8
[M+K]+ 1231.5760 295.3
[M+H-H2O]+ 1175.6101 280.7
[M+HCOO]- 1237.6110 309.3
[M+CH3COO]- 1251.6267 310.9
[M+Na-2H]- 1213.5875 321.4
[M]+ 1192.6123 323.4
[M]- 1192.6133 323.4
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