CID 139587492

Mitsoamide

Structural Information

Molecular Formula
C55H95N9O11
SMILES
CC[C@H](C)[C@@H](C(=O)NC(C)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)OC)NC(=O)[C@H](C(C)C)NC(=O)CC(CC(C)CC(CC(=O)NCCCCCC(C(=O)NC2CCCCN2)N)OC)OC
InChI
InChI=1S/C55H95N9O11/c1-13-36(6)48(53(70)59-38(8)50(67)60-43(31-39-23-17-15-18-24-39)54(71)64(9)49(37(7)14-2)55(72)75-12)63-52(69)47(34(3)4)62-46(66)33-41(74-11)30-35(5)29-40(73-10)32-45(65)58-28-21-16-19-25-42(56)51(68)61-44-26-20-22-27-57-44/h15,17-18,23-24,34-38,40-44,47-49,57H,13-14,16,19-22,25-33,56H2,1-12H3,(H,58,65)(H,59,70)(H,60,67)(H,61,68)(H,62,66)(H,63,69)/t35?,36-,37-,38?,40?,41?,42?,43+,44?,47-,48-,49-/m0/s1
InChIKey
OCWCDHLQBIMUAZ-NRRJZDTMSA-N
Compound name
methyl (2S,3S)-2-[[(2R)-2-[2-[[(2S,3S)-2-[[(2S)-2-[[9-[[6-amino-7-oxo-7-(piperidin-2-ylamino)heptyl]amino]-3,7-dimethoxy-5-methyl-9-oxononanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-3-phenylpropanoyl]-methylamino]-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1057.7151 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1058.7224 328.6
[M+Na]+ 1080.7043 322.8
[M-H]- 1056.7078 335.7
[M+NH4]+ 1075.7489 330.0
[M+K]+ 1096.6783 315.3
[M+H-H2O]+ 1040.7124 302.6
[M+HCOO]- 1102.7133 329.0
[M+CH3COO]- 1116.7290 330.2
[M+Na-2H]- 1078.6898 370.4
[M]+ 1057.7146 370.7
[M]- 1057.7156 370.7
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.