CID 5480803

Noa-ser-cvd-ahi

Structural Information

Molecular Formula
C39H51N3O8
SMILES
CC(C)[C@H]([C@H]([C@@H](C(CC1CCCCC1)NC(=O)[C@H](CO)NC(=O)COC2=CC=CC3=CC=CC=C32)O)O)C(=O)NC4[C@@H](CC5=CC=CC=C45)O
InChI
InChI=1S/C39H51N3O8/c1-23(2)34(39(49)42-35-28-17-9-7-14-26(28)20-31(35)44)37(47)36(46)29(19-24-11-4-3-5-12-24)41-38(48)30(21-43)40-33(45)22-50-32-18-10-15-25-13-6-8-16-27(25)32/h6-10,13-18,23-24,29-31,34-37,43-44,46-47H,3-5,11-12,19-22H2,1-2H3,(H,40,45)(H,41,48)(H,42,49)/t29?,30-,31+,34+,35?,36+,37+/m0/s1
InChIKey
QIJRISQBRNSOTF-NKQLCSKJSA-N
Compound name
(2R,3R,4R)-6-cyclohexyl-3,4-dihydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[[(2S)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

689.3676 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.37488 250.1
[M+Na]+ 712.35682 238.9
[M-H]- 688.36032 251.5
[M+NH4]+ 707.40142 246.2
[M+K]+ 728.33076 240.5
[M+H-H2O]+ 672.36486 241.8
[M+HCOO]- 734.36580 251.4
[M+CH3COO]- 748.38145 280.4
[M+Na-2H]- 710.34227 281.5
[M]+ 689.36705 289.6
[M]- 689.36815 289.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.