CID 102287549

Iturin a

Structural Information

Molecular Formula
C48H74N12O14
SMILES
CC(C)CCCCCCCCC1CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CO)CC(=O)N)CCC(=O)N)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)N
InChI
InChI=1S/C48H74N12O14/c1-26(2)10-7-5-3-4-6-8-11-28-21-41(67)54-32(22-38(50)64)43(69)56-31(20-27-13-15-29(62)16-14-27)42(68)57-33(23-39(51)65)44(70)55-30(17-18-37(49)63)48(74)60-19-9-12-36(60)47(73)58-34(24-40(52)66)45(71)59-35(25-61)46(72)53-28/h13-16,26,28,30-36,61-62H,3-12,17-25H2,1-2H3,(H2,49,63)(H2,50,64)(H2,51,65)(H2,52,66)(H,53,72)(H,54,67)(H,55,70)(H,56,69)(H,57,68)(H,58,73)(H,59,71)/t28?,30-,31+,32-,33+,34+,35-,36-/m0/s1
InChIKey
RDUGMXONDQDIRN-QZBZMMCASA-N
Compound name
3-[(3S,6R,9R,12S,19S,22R,25S)-6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(9-methyldecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

163
References

0
Patents

1042.5448 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1043.5521 303.5
[M+Na]+ 1065.5340 300.9
[M-H]- 1041.5375 290.9
[M+NH4]+ 1060.5786 297.8
[M+K]+ 1081.5080 285.6
[M+H-H2O]+ 1025.5421 270.2
[M+HCOO]- 1087.5430 297.7
[M+CH3COO]- 1101.5587 299.8
[M+Na-2H]- 1063.5195 308.5
[M]+ 1042.5443 305.2
[M]- 1042.5453 305.2
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

No patent data available for this compound.