CID 449218

Mmi-175

Structural Information

Molecular Formula
C38H62N6O8
SMILES
C[C@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@@H]1CC(=O)NCCCCCCOC(=O)N[C@H](C(=O)N1)C(C)C)O)C(=O)N[C@@H](C(C)C)C(=O)NCC2=CC=CC=C2
InChI
InChI=1S/C38H62N6O8/c1-23(2)19-28(30(45)20-26(7)34(47)43-32(24(3)4)36(49)40-22-27-15-11-10-12-16-27)41-35(48)29-21-31(46)39-17-13-8-9-14-18-52-38(51)44-33(25(5)6)37(50)42-29/h10-12,15-16,23-26,28-30,32-33,45H,8-9,13-14,17-22H2,1-7H3,(H,39,46)(H,40,49)(H,41,48)(H,42,50)(H,43,47)(H,44,51)/t26-,28+,29+,30+,32+,33+/m1/s1
InChIKey
QJAPFAZHNSZLJE-CWURXVSKSA-N
Compound name
(4S,7S)-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclohexadecane-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

17
Patents

730.4629 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.47018 287.3
[M+Na]+ 753.45212 287.1
[M-H]- 729.45562 283.6
[M+NH4]+ 748.49672 286.2
[M+K]+ 769.42606 270.6
[M+H-H2O]+ 713.46016 257.3
[M+HCOO]- 775.46110 286.7
[M+CH3COO]- 789.47675 283.1
[M+Na-2H]- 751.43757 307.0
[M]+ 730.46235 311.6
[M]- 730.46345 311.6
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